N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide

C80H79F4N15O13 — CID 159237803

IUPACN-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.C[C@H]1C[C@@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ccn3)cc2C#N)CCN1C(=O)CO.Cn1ccnc1[C@@H]1C[C@H]1C(=O)Nc1ccnc(-c2ccc(O[C@H]3CCN(C(=O)CO)CC3(F)F)c(C#N)c2)c1
InChIInChI=1S/C29H27F2N5O5.C27H26F2N6O4.C24H26N4O4/c1-40-26-5-3-18(14-34-26)21-12-22(21)28(39)35-20-6-8-33-23(11-20)17-2-4-24(19(10-17)13-32)41-25-7-9-36(27(38)15-37)16-29(25,30)31;1-34-9-7-32-25(34)19-12-20(19)26(38)33-18-4-6-31-21(11-18)16-2-3-22(17(10-16)13-30)39-23-5-8-35(24(37)14-36)15-27(23,28)29;1-15-10-20(7-9-28(15)23(30)14-29)32-22-5-4-17(11-18(22)13-25)21-12-19(6-8-26-21)27-24(31)16-2-3-16/h2-6,8,10-11,14,21-22,25,37H,7,9,12,15-16H2,1H3,(H,33,35,39);2-4,6-7,9-11,19-20,23,36H,5,8,12,14-15H2,1H3,(H,31,33,38);4-6,8,11-12,15-16,20,29H,2-3,7,9-10,14H2,1H3,(H,26,27,31)/t21-,22+,25-;19-,20-,23+;15-,20-/m010/s1
InChIKeyKTRXVJACNMPTTF-DMCMQCHYSA-N
MW1534.60 g/mol
LogP8.80
Rot. Bonds21

About N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide

N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 159237803) has the molecular formula C80H79F4N15O13 and a molecular weight of 1534.60 g/mol. Its IUPAC name is N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide
PubChem CID159237803
Molecular FormulaC80H79F4N15O13
Molecular Weight1534.60 g/mol
Exact Mass1533.59
IUPAC NameN-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.C[C@H]1C[C@@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ccn3)cc2C#N)CCN1C(=O)CO.Cn1ccnc1[C@@H]1C[C@H]1C(=O)Nc1ccnc(-c2ccc(O[C@H]3CCN(C(=O)CO)CC3(F)F)c(C#N)c2)c1
InChIInChI=1S/C29H27F2N5O5.C27H26F2N6O4.C24H26N4O4/c1-40-26-5-3-18(14-34-26)21-12-22(21)28(39)35-20-6-8-33-23(11-20)17-2-4-24(19(10-17)13-32)41-25-7-9-36(27(38)15-37)16-29(25,30)31;1-34-9-7-32-25(34)19-12-20(19)26(38)33-18-4-6-31-21(11-18)16-2-3-22(17(10-16)13-30)39-23-5-8-35(24(37)14-36)15-27(23,28)29;1-15-10-20(7-9-28(15)23(30)14-29)32-22-5-4-17(11-18(22)13-25)21-12-19(6-8-26-21)27-24(31)16-2-3-16/h2-6,8,10-11,14,21-22,25,37H,7,9,12,15-16H2,1H3,(H,33,35,39);2-4,6-7,9-11,19-20,23,36H,5,8,12,14-15H2,1H3,(H,31,33,38);4-6,8,11-12,15-16,20,29H,2-3,7,9-10,14H2,1H3,(H,26,27,31)/t21-,22+,25-;19-,20-,23+;15-,20-/m010/s1
InChIKeyKTRXVJACNMPTTF-DMCMQCHYSA-N
XLogP8.80
TPSA386.59 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001534.60
LogP ≤ 58.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

US11440899, Example 62
CID 138571157
US11440899, Example 78
CID 138571162
US11440899, Example 74
CID 138571190
US11440899, Example 77
CID 138571191
US11440899, Example 66
CID 138571323
US11440899, Example 65
CID 138571327
US11440899, Example 84
CID 138571328
US11440899, Example 68
CID 138571335
US11440899, Example 70
CID 138571337
US11440899, Example 71
CID 138571338
US11440899, Example 82
CID 138571346
US11440899, Example 81
CID 138571349

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide (CID 159237803) is N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide is COc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.C[C@H]1C[C@@H](Oc2ccc(-c3cc(NC(=O)C4CC4)ccn3)cc2C#N)CCN1C(=O)CO.Cn1ccnc1[C@@H]1C[C@H]1C(=O)Nc1ccnc(-c2ccc(O[C@H]3CCN(C(=O)CO)CC3(F)F)c(C#N)c2)c1.
What is the InChIKey of N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is KTRXVJACNMPTTF-DMCMQCHYSA-N. The full InChI is InChI=1S/C29H27F2N5O5.C27H26F2N6O4.C24H26N4O4/c1-40-26-5-3-18(14-34-26)21-12-22(21)28(39)35-20-6-8-33-23(11-20)17-2-4-24(19(10-17)13-32)41-25-7-9-36(27(38)15-37)16-29(25,30)31;1-34-9-7-32-25(34)19-12-20(19)26(38)33-18-4-6-31-21(11-18)16-2-3-22(17(10-16)13-30)39-23-5-8-35(24(37)14-36)15-27(23,28)29;1-15-10-20(7-9-28(15)23(30)14-29)32-22-5-4-17(11-18(22)13-25)21-12-19(6-8-26-21)27-24(31)16-2-3-16/h2-6,8,10-11,14,21-22,25,37H,7,9,12,15-16H2,1H3,(H,33,35,39);2-4,6-7,9-11,19-20,23,36H,5,8,12,14-15H2,1H3,(H,31,33,38);4-6,8,11-12,15-16,20,29H,2-3,7,9-10,14H2,1H3,(H,26,27,31)/t21-,22+,25-;19-,20-,23+;15-,20-/m010/s1.
What are the key properties of N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide?
N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 1534.60 g/mol, XLogP of 8.80, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159237803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).