(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H27BrFN7O3 — CID 135318092

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cc(F)cc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H27BrFN7O3/c1-14-5-17(18-11-32-16(3)33-12-18)6-20-26(15(2)39)36-37(27(14)20)13-25(40)38-21(9-29(4)10-22(29)38)28(41)35-24-8-19(31)7-23(30)34-24/h5-8,11-12,21-22H,9-10,13H2,1-4H3,(H,34,35,41)/t21-,22+,29-/m0/s1
InChIKeyGGCTWQCWQUWFPJ-KERYWQKISA-N
MW620.48 g/mol
LogP4.63
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-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-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318092) has the molecular formula C29H27BrFN7O3 and a molecular weight of 620.48 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-(6-bromo-4-fluoro-2-pyridinyl)-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-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318092
Molecular FormulaC29H27BrFN7O3
Molecular Weight620.48 g/mol
Exact Mass619.13
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cc(F)cc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H27BrFN7O3/c1-14-5-17(18-11-32-16(3)33-12-18)6-20-26(15(2)39)36-37(27(14)20)13-25(40)38-21(9-29(4)10-22(29)38)28(41)35-24-8-19(31)7-23(30)34-24/h5-8,11-12,21-22H,9-10,13H2,1-4H3,(H,34,35,41)/t21-,22+,29-/m0/s1
InChIKeyGGCTWQCWQUWFPJ-KERYWQKISA-N
XLogP4.63
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

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Alxn2080
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Complement factor D-IN-1
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1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide
CID 72705807
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 134145794
US11447465, Cmp No. T-9
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(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 134147033
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137647883
1-[2-[(1R,3S,5R)-3-[[6-(2,6-difluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009307
(1R,3S,5R)-2-[2-(3-Acetyl-pyrazolo[3,4-b]pyridin-1-yl)-acetyl]-2-aza-bicyclo[3.1.0] hexane-3-carboxylic acid ((1R,2R)-2-fluoro-2-phenyl-cyclopropyl)-amide
CID 72943225
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[3-(2-fluorophenyl)cyclobutyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72944803

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-(6-bromo-4-fluoro-2-pyridinyl)-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-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318092) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-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-(6-bromo-4-fluoro-2-pyridinyl)-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-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cc(F)cc(Br)n3)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-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GGCTWQCWQUWFPJ-KERYWQKISA-N. The full InChI is InChI=1S/C29H27BrFN7O3/c1-14-5-17(18-11-32-16(3)33-12-18)6-20-26(15(2)39)36-37(27(14)20)13-25(40)38-21(9-29(4)10-22(29)38)28(41)35-24-8-19(31)7-23(30)34-24/h5-8,11-12,21-22H,9-10,13H2,1-4H3,(H,34,35,41)/t21-,22+,29-/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-(6-bromo-4-fluoro-2-pyridinyl)-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-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 620.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(6-bromo-4-fluoro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).