N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C77H76F3N13O11 — CID 160999288

IUPACN-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3CCC3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C28H27F2N5O4.C26H25FN6O4.C23H24N2O3/c1-34-14-20(13-32-34)22-11-23(22)27(38)33-21-4-2-3-17(10-21)18-5-6-24(19(9-18)12-31)39-25-7-8-35(26(37)15-36)16-28(25,29)30;27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25;24-15-19-13-18(7-8-22(19)28-21-9-11-27-12-10-21)17-5-2-6-20(14-17)25-23(26)16-3-1-4-16/h2-6,9-10,13-14,22-23,25,36H,7-8,11,15-16H2,1H3,(H,33,38);1-5,8-9,14,19-21,23,34H,6-7,10,12-13H2,(H,31,36)(H,29,30,32);2,5-8,13-14,16,21H,1,3-4,9-12H2,(H,25,26)/t22-,23+,25-;19?,20?,21-,23+;/m01./s1
InChIKeyTVQOUDHLFBCBKP-XHNPNLANSA-N
MW1416.53 g/mol
LogP10.23
Rot. Bonds19

About N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 160999288) has the molecular formula C77H76F3N13O11 and a molecular weight of 1416.53 g/mol. Its IUPAC name is N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID160999288
Molecular FormulaC77H76F3N13O11
Molecular Weight1416.53 g/mol
Exact Mass1415.57
IUPAC NameN-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3CCC3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C28H27F2N5O4.C26H25FN6O4.C23H24N2O3/c1-34-14-20(13-32-34)22-11-23(22)27(38)33-21-4-2-3-17(10-21)18-5-6-24(19(9-18)12-31)39-25-7-8-35(26(37)15-36)16-28(25,29)30;27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25;24-15-19-13-18(7-8-22(19)28-21-9-11-27-12-10-21)17-5-2-6-20(14-17)25-23(26)16-3-1-4-16/h2-6,9-10,13-14,22-23,25,36H,7-8,11,15-16H2,1H3,(H,33,38);1-5,8-9,14,19-21,23,34H,6-7,10,12-13H2,(H,31,36)(H,29,30,32);2,5-8,13-14,16,21H,1,3-4,9-12H2,(H,25,26)/t22-,23+,25-;19?,20?,21-,23+;/m01./s1
InChIKeyTVQOUDHLFBCBKP-XHNPNLANSA-N
XLogP10.23
TPSA336.06 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001416.53
LogP ≤ 510.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

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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-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 160999288) is N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)C3CCC3)c2)ccc1OC1CCOCC1.
What is the InChIKey of N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is TVQOUDHLFBCBKP-XHNPNLANSA-N. The full InChI is InChI=1S/C28H27F2N5O4.C26H25FN6O4.C23H24N2O3/c1-34-14-20(13-32-34)22-11-23(22)27(38)33-21-4-2-3-17(10-21)18-5-6-24(19(9-18)12-31)39-25-7-8-35(26(37)15-36)16-28(25,29)30;27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25;24-15-19-13-18(7-8-22(19)28-21-9-11-27-12-10-21)17-5-2-6-20(14-17)25-23(26)16-3-1-4-16/h2-6,9-10,13-14,22-23,25,36H,7-8,11,15-16H2,1H3,(H,33,38);1-5,8-9,14,19-21,23,34H,6-7,10,12-13H2,(H,31,36)(H,29,30,32);2,5-8,13-14,16,21H,1,3-4,9-12H2,(H,25,26)/t22-,23+,25-;19?,20?,21-,23+;/m01./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-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-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-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1416.53 g/mol, XLogP of 10.23, 19 rotatable bonds, 6 hydrogen bond donors, and 18 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-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclobutanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 160999288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).