trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C87H82F6N14O14 — CID 158174382

About trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 158174382) has the molecular formula C87H82F6N14O14 and a molecular weight of 1661.68 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
• PubChem CID: 158174382
• Molecular Formula: C87H82F6N14O14
• Molecular Weight: 1661.68 g/mol
• Exact Mass: 1660.60
• IUPAC Name: trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
• SMILES: Cn1cc([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.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
• InChI: InChI=1S/2C30H28F2N4O5.C27H26F2N6O4/c2*31-30(32)17-36(29(40)25(38)16-37)10-8-27(30)41-26-7-6-19(11-21(26)14-33)18-3-1-5-22(12-18)35-28(39)24-13-23(24)20-4-2-9-34-15-20;1-34-13-18(12-32-34)20-10-21(20)26(38)33-19-4-6-31-22(9-19)16-2-3-23(17(8-16)11-30)39-24-5-7-35(25(37)14-36)15-27(24,28)29/h2*1-7,9,11-12,15,23-25,27,37-38H,8,10,13,16-17H2,(H,35,39);2-4,6,8-9,12-13,20-21,24,36H,5,7,10,14-15H2,1H3,(H,31,33,38)/t23-,24+,25+,27+;23-,24+,25-,27-;20-,21+,24+/m101/s1
• InChIKey: FXVGIDATWKPCDG-ZWUMBZNMSA-N
• XLogP: 9.36
• TPSA: 404.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1661.68
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 158174382) is trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is Cn1cc([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.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.

What is the InChIKey of trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

The InChIKey is FXVGIDATWKPCDG-ZWUMBZNMSA-N. The full InChI is InChI=1S/2C30H28F2N4O5.C27H26F2N6O4/c2*31-30(32)17-36(29(40)25(38)16-37)10-8-27(30)41-26-7-6-19(11-21(26)14-33)18-3-1-5-22(12-18)35-28(39)24-13-23(24)20-4-2-9-34-15-20;1-34-13-18(12-32-34)20-10-21(20)26(38)33-19-4-6-31-22(9-19)16-2-3-23(17(8-16)11-30)39-24-5-7-35(25(37)14-36)15-27(24,28)29/h2*1-7,9,11-12,15,23-25,27,37-38H,8,10,13,16-17H2,(H,35,39);2-4,6,8-9,12-13,20-21,24,36H,5,7,10,14-15H2,1H3,(H,31,33,38)/t23-,24+,25+,27+;23-,24+,25-,27-;20-,21+,24+/m101/s1.

What are the key properties of trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 1661.68 g/mol, XLogP of 9.36, 23 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 158174382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).