(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C39H40N6O3 — CID 135317798

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC(Cc3ccccc3)Cc3ccccc3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C39H40N6O3/c1-24-15-29(30-21-40-26(3)41-22-30)18-32-36(25(2)46)43-44(37(24)32)23-35(47)45-33(19-39(4)20-34(39)45)38(48)42-31(16-27-11-7-5-8-12-27)17-28-13-9-6-10-14-28/h5-15,18,21-22,31,33-34H,16-17,19-20,23H2,1-4H3,(H,42,48)/t33-,34+,39-/m0/s1
InChIKeyHEORDKPMTASQQF-LSFNHRITSA-N
MW640.79 g/mol
LogP5.66
Rot. Bonds10

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317798) has the molecular formula C39H40N6O3 and a molecular weight of 640.79 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317798
Molecular FormulaC39H40N6O3
Molecular Weight640.79 g/mol
Exact Mass640.32
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC(Cc3ccccc3)Cc3ccccc3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C39H40N6O3/c1-24-15-29(30-21-40-26(3)41-22-30)18-32-36(25(2)46)43-44(37(24)32)23-35(47)45-33(19-39(4)20-34(39)45)38(48)42-31(16-27-11-7-5-8-12-27)17-28-13-9-6-10-14-28/h5-15,18,21-22,31,33-34H,16-17,19-20,23H2,1-4H3,(H,42,48)/t33-,34+,39-/m0/s1
InChIKeyHEORDKPMTASQQF-LSFNHRITSA-N
XLogP5.66
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146435648
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167212575
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(1R)-1-phenylethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697017
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-phenylpropyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318095
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(3-methylphenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697034
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420419
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316666
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 167213191
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146404896
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(benzylamino)methyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170087796
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,3-dimethylphenyl)ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318137
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146404651

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317798) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC(Cc3ccccc3)Cc3ccccc3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HEORDKPMTASQQF-LSFNHRITSA-N. The full InChI is InChI=1S/C39H40N6O3/c1-24-15-29(30-21-40-26(3)41-22-30)18-32-36(25(2)46)43-44(37(24)32)23-35(47)45-33(19-39(4)20-34(39)45)38(48)42-31(16-27-11-7-5-8-12-27)17-28-13-9-6-10-14-28/h5-15,18,21-22,31,33-34H,16-17,19-20,23H2,1-4H3,(H,42,48)/t33-,34+,39-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 640.79 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).