2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide

C181H205F13N36O18S6 — CID 157484350

IUPAC2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide
SMILESCCC(F)(F)CS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.CCCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.CCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.CCCS(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.Cc1c(F)c(NS(=O)(=O)CCC(C)(C)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1.Cc1cc(NS(=O)(=O)CCC(C)(C)C)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1
InChIInChI=1S/C32H39FN6O3S.C31H35F3N6O3S.C30H32F4N6O3S.C30H34F2N6O3S.C29H32F2N6O3S.C29H33FN6O3S/c1-21-17-27(39-43(40,41)16-13-31(2,3)4)23-9-6-7-10-24(23)28(21)42-29-25(11-8-14-35-29)26-12-15-36-30(38-26)37-22-18-32(5,33)20-34-19-22;1-19-25(32)26(40-44(41,42)15-12-30(2,3)33)21-8-5-6-9-22(21)27(19)43-28-23(10-7-13-36-28)24-11-14-37-29(39-24)38-20-16-31(4,34)18-35-17-20;1-4-30(33,34)17-44(41,42)40-25-20-8-5-6-9-21(20)26(18(2)24(25)31)43-27-22(10-7-12-36-27)23-11-13-37-28(39-23)38-19-14-29(3,32)16-35-15-19;1-4-5-15-42(39,40)38-26-21-9-6-7-10-22(21)27(19(2)25(26)31)41-28-23(11-8-13-34-28)24-12-14-35-29(37-24)36-20-16-30(3,32)18-33-17-20;1-4-14-41(38,39)37-25-20-8-5-6-9-21(20)26(18(2)24(25)30)40-27-22(10-7-12-33-27)23-11-13-34-28(36-23)35-19-15-29(3,31)17-32-16-19;1-4-14-40(37,38)36-25-15-19(2)26(22-9-6-5-8-21(22)25)39-27-23(10-7-12-32-27)24-11-13-33-28(35-24)34-20-16-29(3,30)18-31-17-20/h6-12,14-15,17,22,34,39H,13,16,18-20H2,1-5H3,(H,36,37,38);5-11,13-14,20,35,40H,12,15-18H2,1-4H3,(H,37,38,39);5-13,19,35,40H,4,14-17H2,1-3H3,(H,37,38,39);6-14,20,33,38H,4-5,15-18H2,1-3H3,(H,35,36,37);5-13,19,32,37H,4,14-17H2,1-3H3,(H,34,35,36);5-13,15,20,31,36H,4,14,16-18H2,1-3H3,(H,33,34,35)/t22-,32-;20-,31-;19-,29-;20-,30-;19-,29-;20-,29-/m000000/s1
InChIKeyBWNLHVYBPOJDPF-OCPFRNBQSA-N
MW3612.24 g/mol
LogP36.01
Rot. Bonds57

About 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide

2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide (PubChem CID 157484350) has the molecular formula C181H205F13N36O18S6 and a molecular weight of 3612.24 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide
PubChem CID157484350
Molecular FormulaC181H205F13N36O18S6
Molecular Weight3612.24 g/mol
Exact Mass3609.43
IUPAC Name2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide
SMILESCCC(F)(F)CS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.CCCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.CCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.CCCS(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.Cc1c(F)c(NS(=O)(=O)CCC(C)(C)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1.Cc1cc(NS(=O)(=O)CCC(C)(C)C)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1
InChIInChI=1S/C32H39FN6O3S.C31H35F3N6O3S.C30H32F4N6O3S.C30H34F2N6O3S.C29H32F2N6O3S.C29H33FN6O3S/c1-21-17-27(39-43(40,41)16-13-31(2,3)4)23-9-6-7-10-24(23)28(21)42-29-25(11-8-14-35-29)26-12-15-36-30(38-26)37-22-18-32(5,33)20-34-19-22;1-19-25(32)26(40-44(41,42)15-12-30(2,3)33)21-8-5-6-9-22(21)27(19)43-28-23(10-7-13-36-28)24-11-14-37-29(39-24)38-20-16-31(4,34)18-35-17-20;1-4-30(33,34)17-44(41,42)40-25-20-8-5-6-9-21(20)26(18(2)24(25)31)43-27-22(10-7-12-36-27)23-11-13-37-28(39-23)38-19-14-29(3,32)16-35-15-19;1-4-5-15-42(39,40)38-26-21-9-6-7-10-22(21)27(19(2)25(26)31)41-28-23(11-8-13-34-28)24-12-14-35-29(37-24)36-20-16-30(3,32)18-33-17-20;1-4-14-41(38,39)37-25-20-8-5-6-9-21(20)26(18(2)24(25)30)40-27-22(10-7-12-33-27)23-11-13-34-28(36-23)35-19-15-29(3,31)17-32-16-19;1-4-14-40(37,38)36-25-15-19(2)26(22-9-6-5-8-21(22)25)39-27-23(10-7-12-32-27)24-11-13-33-28(35-24)34-20-16-29(3,30)18-31-17-20/h6-12,14-15,17,22,34,39H,13,16,18-20H2,1-5H3,(H,36,37,38);5-11,13-14,20,35,40H,12,15-18H2,1-4H3,(H,37,38,39);5-13,19,35,40H,4,14-17H2,1-3H3,(H,37,38,39);6-14,20,33,38H,4-5,15-18H2,1-3H3,(H,35,36,37);5-13,19,32,37H,4,14-17H2,1-3H3,(H,34,35,36);5-13,15,20,31,36H,4,14,16-18H2,1-3H3,(H,33,34,35)/t22-,32-;20-,31-;19-,29-;20-,30-;19-,29-;20-,29-/m000000/s1
InChIKeyBWNLHVYBPOJDPF-OCPFRNBQSA-N
XLogP36.01
TPSA708.78 Ų
H-Bond Donors18
H-Bond Acceptors48
Rotatable Bonds57
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003612.24
LogP ≤ 536.01
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1048

Analyze 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide?
The IUPAC name of 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide (CID 157484350) is 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide.
What is the SMILES notation for 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide?
The canonical SMILES for 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide is CCC(F)(F)CS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.CCCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.CCCS(=O)(=O)Nc1c(F)c(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.CCCS(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@](C)(F)C3)n2)c2ccccc12.Cc1c(F)c(NS(=O)(=O)CCC(C)(C)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1.Cc1cc(NS(=O)(=O)CCC(C)(C)C)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1.
What is the InChIKey of 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide?
The InChIKey is BWNLHVYBPOJDPF-OCPFRNBQSA-N. The full InChI is InChI=1S/C32H39FN6O3S.C31H35F3N6O3S.C30H32F4N6O3S.C30H34F2N6O3S.C29H32F2N6O3S.C29H33FN6O3S/c1-21-17-27(39-43(40,41)16-13-31(2,3)4)23-9-6-7-10-24(23)28(21)42-29-25(11-8-14-35-29)26-12-15-36-30(38-26)37-22-18-32(5,33)20-34-19-22;1-19-25(32)26(40-44(41,42)15-12-30(2,3)33)21-8-5-6-9-22(21)27(19)43-28-23(10-7-13-36-28)24-11-14-37-29(39-24)38-20-16-31(4,34)18-35-17-20;1-4-30(33,34)17-44(41,42)40-25-20-8-5-6-9-21(20)26(18(2)24(25)31)43-27-22(10-7-12-36-27)23-11-13-37-28(39-23)38-19-14-29(3,32)16-35-15-19;1-4-5-15-42(39,40)38-26-21-9-6-7-10-22(21)27(19(2)25(26)31)41-28-23(11-8-13-34-28)24-12-14-35-29(37-24)36-20-16-30(3,32)18-33-17-20;1-4-14-41(38,39)37-25-20-8-5-6-9-21(20)26(18(2)24(25)30)40-27-22(10-7-12-33-27)23-11-13-34-28(36-23)35-19-15-29(3,31)17-32-16-19;1-4-14-40(37,38)36-25-15-19(2)26(22-9-6-5-8-21(22)25)39-27-23(10-7-12-32-27)24-11-13-33-28(35-24)34-20-16-29(3,30)18-31-17-20/h6-12,14-15,17,22,34,39H,13,16,18-20H2,1-5H3,(H,36,37,38);5-11,13-14,20,35,40H,12,15-18H2,1-4H3,(H,37,38,39);5-13,19,35,40H,4,14-17H2,1-3H3,(H,37,38,39);6-14,20,33,38H,4-5,15-18H2,1-3H3,(H,35,36,37);5-13,19,32,37H,4,14-17H2,1-3H3,(H,34,35,36);5-13,15,20,31,36H,4,14,16-18H2,1-3H3,(H,33,34,35)/t22-,32-;20-,31-;19-,29-;20-,30-;19-,29-;20-,29-/m000000/s1.
What are the key properties of 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide?
2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide has a molecular weight of 3612.24 g/mol, XLogP of 36.01, 57 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 157484350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).