trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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

C89H82F6N12O14 — CID 157208584

About trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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 157208584) has the molecular formula C89H82F6N12O14 and a molecular weight of 1657.69 g/mol. Its IUPAC name is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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: 157208584
• Molecular Formula: C89H82F6N12O14
• Molecular Weight: 1657.69 g/mol
• Exact Mass: 1656.60
• IUPAC Name: trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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: 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)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.C29H26F2N4O4/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;30-29(31)17-35(27(37)16-36)10-8-26(29)39-25-7-6-19(11-21(25)14-32)18-3-1-5-22(12-18)34-28(38)24-13-23(24)20-4-2-9-33-15-20/h2*1-7,9,11-12,15,23-25,27,37-38H,8,10,13,16-17H2,(H,35,39);1-7,9,11-12,15,23-24,26,36H,8,10,13,16-17H2,(H,34,38)/t23-,24+,25+,27+;23-,24+,25-,27-;23-,24+,26+/m101/s1
• InChIKey: ARQBLCJWJHERAS-VAPDUPSRSA-N
• XLogP: 10.63
• TPSA: 387.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1657.69
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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 157208584) is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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 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)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-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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 ARQBLCJWJHERAS-VAPDUPSRSA-N. The full InChI is InChI=1S/2C30H28F2N4O5.C29H26F2N4O4/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;30-29(31)17-35(27(37)16-36)10-8-26(29)39-25-7-6-19(11-21(25)14-32)18-3-1-5-22(12-18)34-28(38)24-13-23(24)20-4-2-9-33-15-20/h2*1-7,9,11-12,15,23-25,27,37-38H,8,10,13,16-17H2,(H,35,39);1-7,9,11-12,15,23-24,26,36H,8,10,13,16-17H2,(H,34,38)/t23-,24+,25+,27+;23-,24+,25-,27-;23-,24+,26+/m101/s1.

What are the key properties of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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 1657.69 g/mol, XLogP of 10.63, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-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 157208584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).