1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid

C27H29FN6O3 — CID 134431328

IUPAC1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-n4cc(C(=O)O)c(C)n4)cc3F)nn12
InChIInChI=1S/C27H29FN6O3/c1-4-18-13-24(26(35)32-11-7-5-6-8-16(32)2)29-25-14-23(31-34(18)25)20-10-9-19(12-22(20)28)33-15-21(27(36)37)17(3)30-33/h9-10,12-16H,4-8,11H2,1-3H3,(H,36,37)/t16-/m1/s1
InChIKeyPMHYAVKBWRIDGP-MRXNPFEDSA-N
MW504.57 g/mol
LogP4.69
Rot. Bonds5

About 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid

1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 134431328) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID134431328
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-n4cc(C(=O)O)c(C)n4)cc3F)nn12
InChIInChI=1S/C27H29FN6O3/c1-4-18-13-24(26(35)32-11-7-5-6-8-16(32)2)29-25-14-23(31-34(18)25)20-10-9-19(12-22(20)28)33-15-21(27(36)37)17(3)30-33/h9-10,12-16H,4-8,11H2,1-3H3,(H,36,37)/t16-/m1/s1
InChIKeyPMHYAVKBWRIDGP-MRXNPFEDSA-N
XLogP4.69
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377630
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377741
5-[2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67774601
5-(2-(2-fluoropyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67774901
5-(2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67775229
5-(2-(2-fluoropyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67775880
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67776704
5-[2-(3-Fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrrolo[3,4-d]pyrazole-4,6-dione
CID 165414925
ethyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57377633
methyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57378953
1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid
CID 57378954
5-(2-(cyclopropyl(methyl)amino)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67774177

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid (CID 134431328) is 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid is CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-n4cc(C(=O)O)c(C)n4)cc3F)nn12.
What is the InChIKey of 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is PMHYAVKBWRIDGP-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-4-18-13-24(26(35)32-11-7-5-6-8-16(32)2)29-25-14-23(31-34(18)25)20-10-9-19(12-22(20)28)33-15-21(27(36)37)17(3)30-33/h9-10,12-16H,4-8,11H2,1-3H3,(H,36,37)/t16-/m1/s1.
What are the key properties of 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid?
1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 504.57 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 134431328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).