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

C36H38BrN9O3 — CID 135318523

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-[(3-tert-butylpyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4ccc(C(C)(C)C)n4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H38BrN9O3/c1-20-7-10-30(37)40-33(20)41-34(49)27-14-36(19-44-12-11-28(42-44)35(4,5)6)15-29(36)46(27)31(48)18-45-26-9-8-23(24-16-38-22(3)39-17-24)13-25(26)32(43-45)21(2)47/h7-13,16-17,27,29H,14-15,18-19H2,1-6H3,(H,40,41,49)/t27-,29+,36-/m0/s1
InChIKeyQRDFSCHETSQEFO-ZULCAZRWSA-N
MW724.66 g/mol
LogP5.66
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-[(3-tert-butylpyrazol-1-yl)methyl]-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-[(3-tert-butylpyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318523) has the molecular formula C36H38BrN9O3 and a molecular weight of 724.66 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-[(3-tert-butylpyrazol-1-yl)methyl]-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-[(3-tert-butylpyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318523
Molecular FormulaC36H38BrN9O3
Molecular Weight724.66 g/mol
Exact Mass723.23
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-[(3-tert-butylpyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4ccc(C(C)(C)C)n4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H38BrN9O3/c1-20-7-10-30(37)40-33(20)41-34(49)27-14-36(19-44-12-11-28(42-44)35(4,5)6)15-29(36)46(27)31(48)18-45-26-9-8-23(24-16-38-22(3)39-17-24)13-25(26)32(43-45)21(2)47/h7-13,16-17,27,29H,14-15,18-19H2,1-6H3,(H,40,41,49)/t27-,29+,36-/m0/s1
InChIKeyQRDFSCHETSQEFO-ZULCAZRWSA-N
XLogP5.66
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.66
LogP ≤ 55.66
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-[(3-tert-butylpyrazol-1-yl)methyl]-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-[(3-tert-butylpyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318523) 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-[(3-tert-butylpyrazol-1-yl)methyl]-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-[(3-tert-butylpyrazol-1-yl)methyl]-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-[(3-tert-butylpyrazol-1-yl)methyl]-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(Cn4ccc(C(C)(C)C)n4)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-[(3-tert-butylpyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QRDFSCHETSQEFO-ZULCAZRWSA-N. The full InChI is InChI=1S/C36H38BrN9O3/c1-20-7-10-30(37)40-33(20)41-34(49)27-14-36(19-44-12-11-28(42-44)35(4,5)6)15-29(36)46(27)31(48)18-45-26-9-8-23(24-16-38-22(3)39-17-24)13-25(26)32(43-45)21(2)47/h7-13,16-17,27,29H,14-15,18-19H2,1-6H3,(H,40,41,49)/t27-,29+,36-/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-[(3-tert-butylpyrazol-1-yl)methyl]-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-[(3-tert-butylpyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 724.66 g/mol, XLogP of 5.66, 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-[(3-tert-butylpyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).