1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid

C27H24BrFN8O4 — CID 162691200

IUPAC1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid
SMILESCc1ncc(-c2cc3c(C(=O)O)nn(CC(=O)N4CC5CC5C4C(=O)Nc4nc(Br)c(F)cc4C)c3c(C)n2)cn1
InChIInChI=1S/C27H24BrFN8O4/c1-11-4-18(29)24(28)33-25(11)34-26(39)23-16-5-14(16)9-36(23)20(38)10-37-22-12(2)32-19(15-7-30-13(3)31-8-15)6-17(22)21(35-37)27(40)41/h4,6-8,14,16,23H,5,9-10H2,1-3H3,(H,40,41)(H,33,34,39)
InChIKeyNPWVVBWDBIYQMQ-UHFFFAOYSA-N
MW623.44 g/mol
LogP3.29
Rot. Bonds6

About 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid

1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid (PubChem CID 162691200) has the molecular formula C27H24BrFN8O4 and a molecular weight of 623.44 g/mol. Its IUPAC name is 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid
PubChem CID162691200
Molecular FormulaC27H24BrFN8O4
Molecular Weight623.44 g/mol
Exact Mass622.11
IUPAC Name1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid
SMILESCc1ncc(-c2cc3c(C(=O)O)nn(CC(=O)N4CC5CC5C4C(=O)Nc4nc(Br)c(F)cc4C)c3c(C)n2)cn1
InChIInChI=1S/C27H24BrFN8O4/c1-11-4-18(29)24(28)33-25(11)34-26(39)23-16-5-14(16)9-36(23)20(38)10-37-22-12(2)32-19(15-7-30-13(3)31-8-15)6-17(22)21(35-37)27(40)41/h4,6-8,14,16,23H,5,9-10H2,1-3H3,(H,40,41)(H,33,34,39)
InChIKeyNPWVVBWDBIYQMQ-UHFFFAOYSA-N
XLogP3.29
TPSA156.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-(3-acetyl-1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indazol-5-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 126622942
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623385
2-((2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoropyrrolidine-2-carboxamido)-6-bromonicotinic acid
CID 126643028
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(2-methylpyrimidin-5-yl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 126654060
US11084800, Cpd No. 195
CID 135317668
US11084800, Cpd No. 104
CID 135317953
US11084800, Cpd No. 485
CID 135318123
US11084800, Cpd No. 384
CID 135318237
US11084800, Cpd No. 417
CID 135318296
US11084800, Cpd No. 199
CID 135318337
US11084800, Cpd No. 41
CID 135318608
US11084800, Cpd No. 432
CID 135318708

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid (CID 162691200) is 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid is Cc1ncc(-c2cc3c(C(=O)O)nn(CC(=O)N4CC5CC5C4C(=O)Nc4nc(Br)c(F)cc4C)c3c(C)n2)cn1.
What is the InChIKey of 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid?
The InChIKey is NPWVVBWDBIYQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN8O4/c1-11-4-18(29)24(28)33-25(11)34-26(39)23-16-5-14(16)9-36(23)20(38)10-37-22-12(2)32-19(15-7-30-13(3)31-8-15)6-17(22)21(35-37)27(40)41/h4,6-8,14,16,23H,5,9-10H2,1-3H3,(H,40,41)(H,33,34,39).
What are the key properties of 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid?
1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 623.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 162691200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).