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

C29H36N6O3 — CID 146422920

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-(2,2-dimethylpropyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)C1(CC(=O)N2[C@H](C(=O)NCC(C)(C)C)C[C@@]3(C)C[C@@H]23)N=Nc2c(C)cc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C29H36N6O3/c1-16-8-19(20-13-30-18(3)31-14-20)9-21-25(16)33-34-29(21,17(2)36)12-24(37)35-22(10-28(7)11-23(28)35)26(38)32-15-27(4,5)6/h8-9,13-14,22-23H,10-12,15H2,1-7H3,(H,32,38)/t22-,23+,28-,29?/m0/s1
InChIKeyVFHDHYDCTBSEAD-UONNZFJPSA-N
MW516.65 g/mol
LogP4.57
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-(2,2-dimethylpropyl)-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-3-yl]acetyl]-N-(2,2-dimethylpropyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 146422920) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-(2,2-dimethylpropyl)-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-3-yl]acetyl]-N-(2,2-dimethylpropyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID146422920
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-(2,2-dimethylpropyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)C1(CC(=O)N2[C@H](C(=O)NCC(C)(C)C)C[C@@]3(C)C[C@@H]23)N=Nc2c(C)cc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C29H36N6O3/c1-16-8-19(20-13-30-18(3)31-14-20)9-21-25(16)33-34-29(21,17(2)36)12-24(37)35-22(10-28(7)11-23(28)35)26(38)32-15-27(4,5)6/h8-9,13-14,22-23H,10-12,15H2,1-7H3,(H,32,38)/t22-,23+,28-,29?/m0/s1
InChIKeyVFHDHYDCTBSEAD-UONNZFJPSA-N
XLogP4.57
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-(2,2-dimethylpropyl)-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-3-yl]acetyl]-N-(2,2-dimethylpropyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 146422920) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-(2,2-dimethylpropyl)-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-3-yl]acetyl]-N-(2,2-dimethylpropyl)-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-3-yl]acetyl]-N-(2,2-dimethylpropyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)C1(CC(=O)N2[C@H](C(=O)NCC(C)(C)C)C[C@@]3(C)C[C@@H]23)N=Nc2c(C)cc(-c3cnc(C)nc3)cc21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-(2,2-dimethylpropyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VFHDHYDCTBSEAD-UONNZFJPSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-16-8-19(20-13-30-18(3)31-14-20)9-21-25(16)33-34-29(21,17(2)36)12-24(37)35-22(10-28(7)11-23(28)35)26(38)32-15-27(4,5)6/h8-9,13-14,22-23H,10-12,15H2,1-7H3,(H,32,38)/t22-,23+,28-,29?/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-(2,2-dimethylpropyl)-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-3-yl]acetyl]-N-(2,2-dimethylpropyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 4.57, 6 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-3-yl]acetyl]-N-(2,2-dimethylpropyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 146422920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).