trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C85H79F5N14O12 — CID 159337053

About trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-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)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 159337053) has the molecular formula C85H79F5N14O12 and a molecular weight of 1583.64 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 159337053
• Molecular Formula: C85H79F5N14O12
• Molecular Weight: 1583.64 g/mol
• Exact Mass: 1582.59
• IUPAC Name: trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: Cn1cc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=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)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
• InChI: InChI=1S/2C29H26F2N4O4.C27H27FN6O4/c2*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;1-33-13-18(12-31-33)20-10-21(20)27(37)32-19-4-6-30-23(9-19)16-2-3-24(17(8-16)11-29)38-25-5-7-34(14-22(25)28)26(36)15-35/h2*1-7,9,11-12,15,23-24,26,36H,8,10,13,16-17H2,(H,34,38);2-4,6,8-9,12-13,20-22,25,35H,5,7,10,14-15H2,1H3,(H,30,32,37)/t23-,24+,26+;23-,24+,26-;20-,21+,22+,25-/m100/s1
• InChIKey: LFRDAQYEARJCRK-ACKWAGFGSA-N
• XLogP: 10.35
• TPSA: 364.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.64
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 159337053) is trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=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)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.

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

The InChIKey is LFRDAQYEARJCRK-ACKWAGFGSA-N. The full InChI is InChI=1S/2C29H26F2N4O4.C27H27FN6O4/c2*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;1-33-13-18(12-31-33)20-10-21(20)27(37)32-19-4-6-30-23(9-19)16-2-3-24(17(8-16)11-29)38-25-5-7-34(14-22(25)28)26(36)15-35/h2*1-7,9,11-12,15,23-24,26,36H,8,10,13,16-17H2,(H,34,38);2-4,6,8-9,12-13,20-22,25,35H,5,7,10,14-15H2,1H3,(H,30,32,37)/t23-,24+,26+;23-,24+,26-;20-,21+,22+,25-/m100/s1.

What are the key properties of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-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)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1583.64 g/mol, XLogP of 10.35, 21 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159337053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).