cis-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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

C63H58F5N11O8 — CID 160768221

About cis-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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 160768221) has the molecular formula C63H58F5N11O8 and a molecular weight of 1192.22 g/mol. Its IUPAC name is cis-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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: 160768221
• Molecular Formula: C63H58F5N11O8
• Molecular Weight: 1192.22 g/mol
• Exact Mass: 1191.44
• IUPAC Name: cis-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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)[C@H]3C[C@H]3F)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1N1CC[C@H](O)C1
• InChI: InChI=1S/C23H22F2N4O4.C21H21N3O2.C19H15F3N4O2/c24-17-9-16(17)23(32)28-15-3-5-27-19(8-15)13-1-2-20(14(7-13)10-26)33-21-4-6-29(11-18(21)25)22(31)12-30;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/h1-3,5,7-8,16-18,21,30H,4,6,9,11-12H2,(H,27,28,32);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)/t16-,17+,18+,21-;19-;/m00./s1
• InChIKey: RYYTWLKEQTZDHM-JUINXFEWSA-N
• XLogP: 8.63
• TPSA: 286.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1192.22
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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 160768221) is cis-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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)[C@H]3C[C@H]3F)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1N1CC[C@H](O)C1.

What is the InChIKey of cis-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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 RYYTWLKEQTZDHM-JUINXFEWSA-N. The full InChI is InChI=1S/C23H22F2N4O4.C21H21N3O2.C19H15F3N4O2/c24-17-9-16(17)23(32)28-15-3-5-27-19(8-15)13-1-2-20(14(7-13)10-26)33-21-4-6-29(11-18(21)25)22(31)12-30;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/h1-3,5,7-8,16-18,21,30H,4,6,9,11-12H2,(H,27,28,32);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)/t16-,17+,18+,21-;19-;/m00./s1.

What are the key properties of cis-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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 1192.22 g/mol, XLogP of 8.63, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide;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 160768221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).