(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

C32H34N6O3 — CID 166697017

IUPAC(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
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)N[C@H](C)c2ccccc2)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H34N6O3/c1-18-11-23(24-15-33-21(4)34-16-24)12-25-29(20(3)39)36-37(30(18)25)17-28(40)38-26(13-32(5)14-27(32)38)31(41)35-19(2)22-9-7-6-8-10-22/h6-12,15-16,19,26-27H,13-14,17H2,1-5H3,(H,35,41)/t19-,26+,27?,32+/m1/s1
InChIKeySSVTXZVCBCRTMF-ASMHXZISSA-N
MW550.66 g/mol
LogP4.57
Rot. Bonds7

About (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

(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 (PubChem CID 166697017) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166697017
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name(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
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)N[C@H](C)c2ccccc2)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H34N6O3/c1-18-11-23(24-15-33-21(4)34-16-24)12-25-29(20(3)39)36-37(30(18)25)17-28(40)38-26(13-32(5)14-27(32)38)31(41)35-19(2)22-9-7-6-8-10-22/h6-12,15-16,19,26-27H,13-14,17H2,1-5H3,(H,35,41)/t19-,26+,27?,32+/m1/s1
InChIKeySSVTXZVCBCRTMF-ASMHXZISSA-N
XLogP4.57
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)N[C@H](C)c2ccccc2)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (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?
The InChIKey is SSVTXZVCBCRTMF-ASMHXZISSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-18-11-23(24-15-33-21(4)34-16-24)12-25-29(20(3)39)36-37(30(18)25)17-28(40)38-26(13-32(5)14-27(32)38)31(41)35-19(2)22-9-7-6-8-10-22/h6-12,15-16,19,26-27H,13-14,17H2,1-5H3,(H,35,41)/t19-,26+,27?,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.66 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166697017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).