cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide

C83H75F7N14O10 — CID 157400074

About cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide

cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide (PubChem CID 157400074) has the molecular formula C83H75F7N14O10 and a molecular weight of 1561.59 g/mol. Its IUPAC name is cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 157400074
• Molecular Formula: C83H75F7N14O10
• Molecular Weight: 1561.59 g/mol
• Exact Mass: 1560.57
• IUPAC Name: cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide
• SMILES: N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1C(=O)NCC(F)(F)F.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1C(=O)NCC(F)F.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1N1CC[C@H](O)C1.N#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C24H23F2N3O4.C21H21N3O2.C19H15F3N4O2.C19H16F2N4O2/c25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30;22-12-17-10-16(6-7-20(17)24-9-8-19(25)13-24)15-2-1-3-18(11-15)23-21(26)14-4-5-14;20-19(21,22)10-25-18(28)15-4-3-12(7-13(15)9-23)16-8-14(5-6-24-16)26-17(27)11-1-2-11;20-17(21)10-24-19(27)15-4-3-12(7-13(15)9-22)16-8-14(5-6-23-16)25-18(26)11-1-2-11/h1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32);1-3,6-7,10-11,14,19,25H,4-5,8-9,13H2,(H,23,26);3-8,11H,1-2,10H2,(H,25,28)(H,24,26,27);3-8,11,17H,1-2,10H2,(H,24,27)(H,23,25,26)/t18-,19+,20+,22-;19-;;/m00../s1
• InChIKey: BNAWQIJDOLGBSU-REVSHOMPSA-N
• XLogP: 12.20
• TPSA: 368.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1561.59
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide (CID 157400074) is cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1C(=O)NCC(F)(F)F.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1C(=O)NCC(F)F.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1N1CC[C@H](O)C1.N#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide?

The InChIKey is BNAWQIJDOLGBSU-REVSHOMPSA-N. The full InChI is InChI=1S/C24H23F2N3O4.C21H21N3O2.C19H15F3N4O2.C19H16F2N4O2/c25-19-10-18(19)24(32)28-17-3-1-2-14(9-17)15-4-5-21(16(8-15)11-27)33-22-6-7-29(12-20(22)26)23(31)13-30;22-12-17-10-16(6-7-20(17)24-9-8-19(25)13-24)15-2-1-3-18(11-15)23-21(26)14-4-5-14;20-19(21,22)10-25-18(28)15-4-3-12(7-13(15)9-23)16-8-14(5-6-24-16)26-17(27)11-1-2-11;20-17(21)10-24-19(27)15-4-3-12(7-13(15)9-22)16-8-14(5-6-23-16)25-18(26)11-1-2-11/h1-5,8-9,18-20,22,30H,6-7,10,12-13H2,(H,28,32);1-3,6-7,10-11,14,19,25H,4-5,8-9,13H2,(H,23,26);3-8,11H,1-2,10H2,(H,25,28)(H,24,26,27);3-8,11,17H,1-2,10H2,(H,24,27)(H,23,25,26)/t18-,19+,20+,22-;19-;;/m00../s1.

What are the key properties of cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide?

cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 1561.59 g/mol, XLogP of 12.20, 21 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2-difluoroethyl)benzamide;2-cyano-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157400074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).