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

C87H86F4N14O14 — CID 159982070

About trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-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-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 159982070) has the molecular formula C87H86F4N14O14 and a molecular weight of 1627.72 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
• PubChem CID: 159982070
• Molecular Formula: C87H86F4N14O14
• Molecular Weight: 1627.72 g/mol
• Exact Mass: 1626.64
• IUPAC Name: trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
• SMILES: Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)c2)cn1.Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C29H29F2N5O5.C29H30FN5O5.C29H27FN4O4/c1-35-14-20(13-33-35)22-11-23(22)27(39)34-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-32)41-26-7-8-36(16-29(26,30)31)28(40)24(38)15-37;1-34-14-20(13-32-34)22-11-23(22)28(38)33-21-4-2-3-17(10-21)18-5-6-26(19(9-18)12-31)40-27-7-8-35(15-24(27)30)29(39)25(37)16-36;30-25-16-34(28(36)17-35)10-8-27(25)38-26-7-6-19(11-21(26)14-31)18-3-1-5-22(12-18)33-29(37)24-13-23(24)20-4-2-9-32-15-20/h2-6,9-10,13-14,22-24,26,37-38H,7-8,11,15-16H2,1H3,(H,34,39);2-6,9-10,13-14,22-25,27,36-37H,7-8,11,15-16H2,1H3,(H,33,38);1-7,9,11-12,15,23-25,27,35H,8,10,13,16-17H2,(H,33,37)/t22-,23+,24-,26-;22-,23+,24+,25-,27-;23-,24+,25-,27+/m001/s1
• InChIKey: OFWXWKZOEVXWRU-NMIOBHDXSA-N
• XLogP: 8.71
• TPSA: 396.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1627.72
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 159982070) is trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)c2)cn1.Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

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

The InChIKey is OFWXWKZOEVXWRU-NMIOBHDXSA-N. The full InChI is InChI=1S/C29H29F2N5O5.C29H30FN5O5.C29H27FN4O4/c1-35-14-20(13-33-35)22-11-23(22)27(39)34-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-32)41-26-7-8-36(16-29(26,30)31)28(40)24(38)15-37;1-34-14-20(13-32-34)22-11-23(22)28(38)33-21-4-2-3-17(10-21)18-5-6-26(19(9-18)12-31)40-27-7-8-35(15-24(27)30)29(39)25(37)16-36;30-25-16-34(28(36)17-35)10-8-27(25)38-26-7-6-19(11-21(26)14-31)18-3-1-5-22(12-18)33-29(37)24-13-23(24)20-4-2-9-32-15-20/h2-6,9-10,13-14,22-24,26,37-38H,7-8,11,15-16H2,1H3,(H,34,39);2-6,9-10,13-14,22-25,27,36-37H,7-8,11,15-16H2,1H3,(H,33,38);1-7,9,11-12,15,23-25,27,35H,8,10,13,16-17H2,(H,33,37)/t22-,23+,24-,26-;22-,23+,24+,25-,27-;23-,24+,25-,27+/m001/s1.

What are the key properties of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-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-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 1627.72 g/mol, XLogP of 8.71, 23 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 159982070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).