(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H30BrN9O3 — CID 135318610

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cccn4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30BrN9O3/c1-18-5-8-27(33)37-30(18)38-31(45)25-12-32(17-40-10-4-9-36-40)13-26(32)42(25)28(44)16-41-24-7-6-21(22-14-34-20(3)35-15-22)11-23(24)29(39-41)19(2)43/h4-11,14-15,25-26H,12-13,16-17H2,1-3H3,(H,37,38,45)/t25-,26+,32-/m0/s1
InChIKeySKEJBLFMMJTNDG-BKQYKDOASA-N
MW668.56 g/mol
LogP4.37
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318610) has the molecular formula C32H30BrN9O3 and a molecular weight of 668.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318610
Molecular FormulaC32H30BrN9O3
Molecular Weight668.56 g/mol
Exact Mass667.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cccn4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30BrN9O3/c1-18-5-8-27(33)37-30(18)38-31(45)25-12-32(17-40-10-4-9-36-40)13-26(32)42(25)28(44)16-41-24-7-6-21(22-14-34-20(3)35-15-22)11-23(24)29(39-41)19(2)43/h4-11,14-15,25-26H,12-13,16-17H2,1-3H3,(H,37,38,45)/t25-,26+,32-/m0/s1
InChIKeySKEJBLFMMJTNDG-BKQYKDOASA-N
XLogP4.37
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318610) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cccn4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SKEJBLFMMJTNDG-BKQYKDOASA-N. The full InChI is InChI=1S/C32H30BrN9O3/c1-18-5-8-27(33)37-30(18)38-31(45)25-12-32(17-40-10-4-9-36-40)13-26(32)42(25)28(44)16-41-24-7-6-21(22-14-34-20(3)35-15-22)11-23(24)29(39-41)19(2)43/h4-11,14-15,25-26H,12-13,16-17H2,1-3H3,(H,37,38,45)/t25-,26+,32-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 668.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(pyrazol-1-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).