cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide

C82H77F4N13O11 — CID 158570153

IUPACcis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide
SMILESCn1ccnc1[C@@H]1C[C@H]1C(=O)Nc1ccnc(-c2ccc(O[C@H]3CCN(C(=O)CO)CC3(F)F)c(C#N)c2)c1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3C#N)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccc(C4CC4)nc3)c2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C32H30F2N4O4.C27H26F2N6O4.C23H21N3O3/c33-32(34)18-38(30(40)17-39)11-10-29(32)42-28-9-7-21(12-23(28)15-35)20-2-1-3-24(13-20)37-31(41)26-14-25(26)22-6-8-27(36-16-22)19-4-5-19;1-34-9-7-32-25(34)19-12-20(19)26(38)33-18-4-6-31-21(11-18)16-2-3-22(17(10-16)13-30)39-23-5-8-35(24(37)14-36)15-27(23,28)29;24-13-17-12-21(17)23(27)26-19-3-1-2-15(11-19)16-4-5-22(18(10-16)14-25)29-20-6-8-28-9-7-20/h1-3,6-9,12-13,16,19,25-26,29,39H,4-5,10-11,14,17-18H2,(H,37,41);2-4,6-7,9-11,19-20,23,36H,5,8,12,14-15H2,1H3,(H,31,33,38);1-5,10-11,17,20-21H,6-9,12H2,(H,26,27)/t25-,26+,29-;19-,20-,23+;17-,21+/m010/s1
InChIKeyHRZBMMJWUJEECH-INUZBNBPSA-N
MW1496.59 g/mol
LogP11.43
Rot. Bonds20

About cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide

cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 158570153) has the molecular formula C82H77F4N13O11 and a molecular weight of 1496.59 g/mol. Its IUPAC name is cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide
PubChem CID158570153
Molecular FormulaC82H77F4N13O11
Molecular Weight1496.59 g/mol
Exact Mass1495.58
IUPAC Namecis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide
SMILESCn1ccnc1[C@@H]1C[C@H]1C(=O)Nc1ccnc(-c2ccc(O[C@H]3CCN(C(=O)CO)CC3(F)F)c(C#N)c2)c1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3C#N)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccc(C4CC4)nc3)c2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C32H30F2N4O4.C27H26F2N6O4.C23H21N3O3/c33-32(34)18-38(30(40)17-39)11-10-29(32)42-28-9-7-21(12-23(28)15-35)20-2-1-3-24(13-20)37-31(41)26-14-25(26)22-6-8-27(36-16-22)19-4-5-19;1-34-9-7-32-25(34)19-12-20(19)26(38)33-18-4-6-31-21(11-18)16-2-3-22(17(10-16)13-30)39-23-5-8-35(24(37)14-36)15-27(23,28)29;24-13-17-12-21(17)23(27)26-19-3-1-2-15(11-19)16-4-5-22(18(10-16)14-25)29-20-6-8-28-9-7-20/h1-3,6-9,12-13,16,19,25-26,29,39H,4-5,10-11,14,17-18H2,(H,37,41);2-4,6-7,9-11,19-20,23,36H,5,8,12,14-15H2,1H3,(H,31,33,38);1-5,10-11,17,20-21H,6-9,12H2,(H,26,27)/t25-,26+,29-;19-,20-,23+;17-,21+/m010/s1
InChIKeyHRZBMMJWUJEECH-INUZBNBPSA-N
XLogP11.43
TPSA344.06 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.59
LogP ≤ 511.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

US11440899, Example 62
CID 138571157
US11440899, Example 78
CID 138571162
US11440899, Example 74
CID 138571190
US11440899, Example 77
CID 138571191
US11440899, Example 66
CID 138571323
US11440899, Example 65
CID 138571327
US11440899, Example 68
CID 138571335
US11440899, Example 70
CID 138571337
US11440899, Example 71
CID 138571338
US11440899, Example 82
CID 138571346
US11440899, Example 81
CID 138571349
US11440899, Example 72
CID 138571421

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide (CID 158570153) is cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide is Cn1ccnc1[C@@H]1C[C@H]1C(=O)Nc1ccnc(-c2ccc(O[C@H]3CCN(C(=O)CO)CC3(F)F)c(C#N)c2)c1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3C#N)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccc(C4CC4)nc3)c2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is HRZBMMJWUJEECH-INUZBNBPSA-N. The full InChI is InChI=1S/C32H30F2N4O4.C27H26F2N6O4.C23H21N3O3/c33-32(34)18-38(30(40)17-39)11-10-29(32)42-28-9-7-21(12-23(28)15-35)20-2-1-3-24(13-20)37-31(41)26-14-25(26)22-6-8-27(36-16-22)19-4-5-19;1-34-9-7-32-25(34)19-12-20(19)26(38)33-18-4-6-31-21(11-18)16-2-3-22(17(10-16)13-30)39-23-5-8-35(24(37)14-36)15-27(23,28)29;24-13-17-12-21(17)23(27)26-19-3-1-2-15(11-19)16-4-5-22(18(10-16)14-25)29-20-6-8-28-9-7-20/h1-3,6-9,12-13,16,19,25-26,29,39H,4-5,10-11,14,17-18H2,(H,37,41);2-4,6-7,9-11,19-20,23,36H,5,8,12,14-15H2,1H3,(H,31,33,38);1-5,10-11,17,20-21H,6-9,12H2,(H,26,27)/t25-,26+,29-;19-,20-,23+;17-,21+/m010/s1.
What are the key properties of cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide?
cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 1496.59 g/mol, XLogP of 11.43, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-cyano-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(6-cyclopropyl-3-pyridinyl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylimidazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158570153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).