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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcis-(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
SMILESN#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
InChIInChI=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
InChIKeyBNAWQIJDOLGBSU-REVSHOMPSA-N
MW1561.59 g/mol
LogP12.20
Rot. Bonds21
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).
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Sources
- PubChem CID 157400074 — identifiers, structure, computed properties (public domain)
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