(1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C80H81F2N13O11 — CID 157363334

IUPAC(1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-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)C[C@H]4F)c(C#N)c3)c2)cn1.Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)C3[C@H]4CNC[C@@H]34)c2)ccc1OC1CCOCC1
InChIInChI=1S/2C28H28FN5O4.C24H25N3O3/c2*1-33-14-20(13-31-33)22-11-23(22)28(37)32-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-30)38-26-7-8-34(15-24(26)29)27(36)16-35;25-12-17-10-16(4-5-22(17)30-19-6-8-29-9-7-19)15-2-1-3-18(11-15)27-24(28)23-20-13-26-14-21(20)23/h2*2-6,9-10,13-14,22-24,26,35H,7-8,11,15-16H2,1H3,(H,32,37);1-5,10-11,19-21,23,26H,6-9,13-14H2,(H,27,28)/t22-,23+,24+,26-;22-,23+,24-,26+;20-,21+,23?/m01./s1
InChIKeyBIWWATDGHGUIPB-RTEXGPLTSA-N
MW1438.60 g/mol
LogP9.21
Rot. Bonds19

About (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 157363334) has the molecular formula C80H81F2N13O11 and a molecular weight of 1438.60 g/mol. Its IUPAC name is (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID157363334
Molecular FormulaC80H81F2N13O11
Molecular Weight1438.60 g/mol
Exact Mass1437.61
IUPAC Name(1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-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)C[C@H]4F)c(C#N)c3)c2)cn1.Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)C3[C@H]4CNC[C@@H]34)c2)ccc1OC1CCOCC1
InChIInChI=1S/2C28H28FN5O4.C24H25N3O3/c2*1-33-14-20(13-31-33)22-11-23(22)28(37)32-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-30)38-26-7-8-34(15-24(26)29)27(36)16-35;25-12-17-10-16(4-5-22(17)30-19-6-8-29-9-7-19)15-2-1-3-18(11-15)27-24(28)23-20-13-26-14-21(20)23/h2*2-6,9-10,13-14,22-24,26,35H,7-8,11,15-16H2,1H3,(H,32,37);1-5,10-11,19-21,23,26H,6-9,13-14H2,(H,27,28)/t22-,23+,24+,26-;22-,23+,24-,26+;20-,21+,23?/m01./s1
InChIKeyBIWWATDGHGUIPB-RTEXGPLTSA-N
XLogP9.21
TPSA324.34 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001438.60
LogP ≤ 59.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-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 (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 157363334) is (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-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)C[C@H]4F)c(C#N)c3)c2)cn1.Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)C3[C@H]4CNC[C@@H]34)c2)ccc1OC1CCOCC1.
What is the InChIKey of (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is BIWWATDGHGUIPB-RTEXGPLTSA-N. The full InChI is InChI=1S/2C28H28FN5O4.C24H25N3O3/c2*1-33-14-20(13-31-33)22-11-23(22)28(37)32-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-30)38-26-7-8-34(15-24(26)29)27(36)16-35;25-12-17-10-16(4-5-22(17)30-19-6-8-29-9-7-19)15-2-1-3-18(11-15)27-24(28)23-20-13-26-14-21(20)23/h2*2-6,9-10,13-14,22-24,26,35H,7-8,11,15-16H2,1H3,(H,32,37);1-5,10-11,19-21,23,26H,6-9,13-14H2,(H,27,28)/t22-,23+,24+,26-;22-,23+,24-,26+;20-,21+,23?/m01./s1.
What are the key properties of (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1438.60 g/mol, XLogP of 9.21, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157363334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).