1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one

C180H269F10N27O5 — CID 162238951

IUPAC1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C38H55F2N5O.C37H54F2N6O.C36H55F2N5O.C35H53F2N5O.C34H52F2N6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(46)44-24-20-32(21-25-44)33-28-35(42-34-27-31(2)19-23-41-34)43-36(29-33)45-26-22-38(39,40)30-45;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(46)44-24-20-31(21-25-44)32-28-34(42-33-27-30(2)19-23-40-33)43-36(41-32)45-26-22-37(38,39)29-45;1-4-5-6-7-8-9-10-11-12-13-14-15-16-35(44)42-22-18-30(19-23-42)31-26-33(41(3)32-25-29(2)17-21-39-32)40-34(27-31)43-24-20-36(37,38)28-43;1-3-4-5-6-7-8-9-10-11-12-13-14-15-34(43)41-21-17-29(18-22-41)30-25-32(39-31-24-28(2)16-20-38-31)40-33(26-30)42-23-19-35(36,37)27-42;1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(43)41-21-17-28(18-22-41)29-25-31(39-30-24-27(2)16-20-37-30)40-33(38-29)42-23-19-34(35,36)26-42/h7-8,10-11,19,23,27-29,32H,3-6,9,12-18,20-22,24-26,30H2,1-2H3,(H,41,42,43);7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43);17,21,25-27,30H,4-16,18-20,22-24,28H2,1-3H3;16,20,24-26,29H,3-15,17-19,21-23,27H2,1-2H3,(H,38,39,40);16,20,24-25,28H,3-15,17-19,21-23,26H2,1-2H3,(H,37,38,39,40)/b2*8-7+,11-10-;;;
InChIKeyZWLDSFPUGFTOAZ-ZSWDVWPWSA-N
MW3081.30 g/mol
LogP46.12
Rot. Bonds87

About 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one

1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one (PubChem CID 162238951) has the molecular formula C180H269F10N27O5 and a molecular weight of 3081.30 g/mol. Its IUPAC name is 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
PubChem CID162238951
Molecular FormulaC180H269F10N27O5
Molecular Weight3081.30 g/mol
Exact Mass3079.15
IUPAC Name1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C38H55F2N5O.C37H54F2N6O.C36H55F2N5O.C35H53F2N5O.C34H52F2N6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(46)44-24-20-32(21-25-44)33-28-35(42-34-27-31(2)19-23-41-34)43-36(29-33)45-26-22-38(39,40)30-45;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(46)44-24-20-31(21-25-44)32-28-34(42-33-27-30(2)19-23-40-33)43-36(41-32)45-26-22-37(38,39)29-45;1-4-5-6-7-8-9-10-11-12-13-14-15-16-35(44)42-22-18-30(19-23-42)31-26-33(41(3)32-25-29(2)17-21-39-32)40-34(27-31)43-24-20-36(37,38)28-43;1-3-4-5-6-7-8-9-10-11-12-13-14-15-34(43)41-21-17-29(18-22-41)30-25-32(39-31-24-28(2)16-20-38-31)40-33(26-30)42-23-19-35(36,37)27-42;1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(43)41-21-17-28(18-22-41)29-25-31(39-30-24-27(2)16-20-37-30)40-33(38-29)42-23-19-34(35,36)26-42/h7-8,10-11,19,23,27-29,32H,3-6,9,12-18,20-22,24-26,30H2,1-2H3,(H,41,42,43);7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43);17,21,25-27,30H,4-16,18-20,22-24,28H2,1-3H3;16,20,24-26,29H,3-15,17-19,21-23,27H2,1-2H3,(H,38,39,40);16,20,24-25,28H,3-15,17-19,21-23,26H2,1-2H3,(H,37,38,39,40)/b2*8-7+,11-10-;;;
InChIKeyZWLDSFPUGFTOAZ-ZSWDVWPWSA-N
XLogP46.12
TPSA323.79 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds87
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003081.30
LogP ≤ 546.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one with MolForge

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Launch Full Analysis

Related Compounds

Bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate
CID 88851881
3-Methoxy-1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-[1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 117685495
2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine
CID 123719409
3-Methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 123965268
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
CID 126706045
(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one
CID 126706049
(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one
CID 126706051
1-[3-[2-(3,3-Difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 144740124
1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740160
ethane;N-(4-methyl-2-pyridinyl)-2-morpholin-4-yl-6-piperidin-3-ylpyrimidin-4-amine;N-(4-methyl-2-pyridinyl)-2-morpholin-4-yl-6-piperidin-4-ylpyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 144740205
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740207
2-[4-Cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 144740211

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The IUPAC name of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one (CID 162238951) is 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one.
What is the SMILES notation for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The canonical SMILES for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one is CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.
What is the InChIKey of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The InChIKey is ZWLDSFPUGFTOAZ-ZSWDVWPWSA-N. The full InChI is InChI=1S/C38H55F2N5O.C37H54F2N6O.C36H55F2N5O.C35H53F2N5O.C34H52F2N6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(46)44-24-20-32(21-25-44)33-28-35(42-34-27-31(2)19-23-41-34)43-36(29-33)45-26-22-38(39,40)30-45;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(46)44-24-20-31(21-25-44)32-28-34(42-33-27-30(2)19-23-40-33)43-36(41-32)45-26-22-37(38,39)29-45;1-4-5-6-7-8-9-10-11-12-13-14-15-16-35(44)42-22-18-30(19-23-42)31-26-33(41(3)32-25-29(2)17-21-39-32)40-34(27-31)43-24-20-36(37,38)28-43;1-3-4-5-6-7-8-9-10-11-12-13-14-15-34(43)41-21-17-29(18-22-41)30-25-32(39-31-24-28(2)16-20-38-31)40-33(26-30)42-23-19-35(36,37)27-42;1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(43)41-21-17-28(18-22-41)29-25-31(39-30-24-27(2)16-20-37-30)40-33(38-29)42-23-19-34(35,36)26-42/h7-8,10-11,19,23,27-29,32H,3-6,9,12-18,20-22,24-26,30H2,1-2H3,(H,41,42,43);7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43);17,21,25-27,30H,4-16,18-20,22-24,28H2,1-3H3;16,20,24-26,29H,3-15,17-19,21-23,27H2,1-2H3,(H,38,39,40);16,20,24-25,28H,3-15,17-19,21-23,26H2,1-2H3,(H,37,38,39,40)/b2*8-7+,11-10-;;;.
What are the key properties of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one has a molecular weight of 3081.30 g/mol, XLogP of 46.12, 87 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one is sourced from PubChem (CID 162238951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).