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

C84H83F4N17O14 — CID 159622969

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

N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 159622969) has the molecular formula C84H83F4N17O14 and a molecular weight of 1630.68 g/mol. Its IUPAC name is N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 159622969
• Molecular Formula: C84H83F4N17O14
• Molecular Weight: 1630.68 g/mol
• Exact Mass: 1629.62
• IUPAC Name: N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)c2)cn1.Cn1cnc(C2CC2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)c2)n1.N#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ccn2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
• InChI: InChI=1S/C29H27F2N5O5.C28H29FN6O5.C27H27FN6O4/c30-29(31)16-36(28(40)24(38)15-37)9-6-26(29)41-25-4-3-17(10-19(25)13-32)23-11-20(5-8-34-23)35-27(39)22-12-21(22)18-2-1-7-33-14-18;1-34-13-18(12-32-34)20-10-21(20)27(38)33-19-4-6-31-23(9-19)16-2-3-25(17(8-16)11-30)40-26-5-7-35(14-22(26)29)28(39)24(37)15-36;1-33-15-30-26(32-33)20-11-21(20)27(37)31-19-4-2-3-16(10-19)17-5-6-23(18(9-17)12-29)38-24-7-8-34(13-22(24)28)25(36)14-35/h1-5,7-8,10-11,14,21-22,24,26,37-38H,6,9,12,15-16H2,(H,34,35,39);2-4,6,8-9,12-13,20-22,24,26,36-37H,5,7,10,14-15H2,1H3,(H,31,33,38);2-6,9-10,15,20-22,24,35H,7-8,11,13-14H2,1H3,(H,31,37)/t21-,22+,24-,26-;20-,21+,22+,24-,26-;20?,21?,22-,24+/m001/s1
• InChIKey: MOCXOKGXWNWXBY-DIFDARGOSA-N
• XLogP: 6.90
• TPSA: 435.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1630.68
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 159622969) is N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

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

The canonical SMILES for N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)c2)cn1.Cn1cnc(C2CC2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)c2)n1.N#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ccn2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.

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

The InChIKey is MOCXOKGXWNWXBY-DIFDARGOSA-N. The full InChI is InChI=1S/C29H27F2N5O5.C28H29FN6O5.C27H27FN6O4/c30-29(31)16-36(28(40)24(38)15-37)9-6-26(29)41-25-4-3-17(10-19(25)13-32)23-11-20(5-8-34-23)35-27(39)22-12-21(22)18-2-1-7-33-14-18;1-34-13-18(12-32-34)20-10-21(20)27(38)33-19-4-6-31-23(9-19)16-2-3-25(17(8-16)11-30)40-26-5-7-35(14-22(26)29)28(39)24(37)15-36;1-33-15-30-26(32-33)20-11-21(20)27(37)31-19-4-2-3-16(10-19)17-5-6-23(18(9-17)12-29)38-24-7-8-34(13-22(24)28)25(36)14-35/h1-5,7-8,10-11,14,21-22,24,26,37-38H,6,9,12,15-16H2,(H,34,35,39);2-4,6,8-9,12-13,20-22,24,26,36-37H,5,7,10,14-15H2,1H3,(H,31,33,38);2-6,9-10,15,20-22,24,35H,7-8,11,13-14H2,1H3,(H,31,37)/t21-,22+,24-,26-;20-,21+,22+,24-,26-;20?,21?,22-,24+/m001/s1.

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

N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1630.68 g/mol, XLogP of 6.90, 23 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-pyridin-3-ylcyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159622969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).