N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide

C30H31F3N6O3S — CID 146528159

IUPACN-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)Nc2c(C)cc(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@](C)(F)C4)n3)c(F)c2F)cc1
InChIInChI=1S/C30H31F3N6O3S/c1-18-6-8-20(9-7-18)16-43(40,41)39-27-19(2)13-24(25(31)26(27)32)42-28-22(5-4-11-35-28)23-10-12-36-29(38-23)37-21-14-30(3,33)17-34-15-21/h4-13,21,34,39H,14-17H2,1-3H3,(H,36,37,38)/t21-,30-/m0/s1
InChIKeyPCFQDTHDHXOMFU-JRPXNJEYSA-N
MW612.68 g/mol
LogP5.67
Rot. Bonds9

About N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide

N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide (PubChem CID 146528159) has the molecular formula C30H31F3N6O3S and a molecular weight of 612.68 g/mol. Its IUPAC name is N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide
PubChem CID146528159
Molecular FormulaC30H31F3N6O3S
Molecular Weight612.68 g/mol
Exact Mass612.21
IUPAC NameN-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)Nc2c(C)cc(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@](C)(F)C4)n3)c(F)c2F)cc1
InChIInChI=1S/C30H31F3N6O3S/c1-18-6-8-20(9-7-18)16-43(40,41)39-27-19(2)13-24(25(31)26(27)32)42-28-22(5-4-11-35-28)23-10-12-36-29(38-23)37-21-14-30(3,33)17-34-15-21/h4-13,21,34,39H,14-17H2,1-3H3,(H,36,37,38)/t21-,30-/m0/s1
InChIKeyPCFQDTHDHXOMFU-JRPXNJEYSA-N
XLogP5.67
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide (CID 146528159) is N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide is Cc1ccc(CS(=O)(=O)Nc2c(C)cc(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@](C)(F)C4)n3)c(F)c2F)cc1.
What is the InChIKey of N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide?
The InChIKey is PCFQDTHDHXOMFU-JRPXNJEYSA-N. The full InChI is InChI=1S/C30H31F3N6O3S/c1-18-6-8-20(9-7-18)16-43(40,41)39-27-19(2)13-24(25(31)26(27)32)42-28-22(5-4-11-35-28)23-10-12-36-29(38-23)37-21-14-30(3,33)17-34-15-21/h4-13,21,34,39H,14-17H2,1-3H3,(H,36,37,38)/t21-,30-/m0/s1.
What are the key properties of N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide?
N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide has a molecular weight of 612.68 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylphenyl]-1-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 146528159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).