4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid

C30H31FN6O4 — CID 71283279

IUPAC4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid
SMILESCc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)c1cnn2cc(-c3ccc(C(=O)O)c(F)c3)ccc12
InChIInChI=1S/C30H31FN6O4/c1-18-25(14-21(15-33-18)27(38)32-10-12-36-11-4-9-30(36,2)3)35-28(39)23-16-34-37-17-20(6-8-26(23)37)19-5-7-22(29(40)41)24(31)13-19/h5-8,13-17H,4,9-12H2,1-3H3,(H,32,38)(H,35,39)(H,40,41)
InChIKeyZGUGLVVJJBFERU-UHFFFAOYSA-N
MW558.61 g/mol
LogP4.40
Rot. Bonds8

About 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid

4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid (PubChem CID 71283279) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid
PubChem CID71283279
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid
SMILESCc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)c1cnn2cc(-c3ccc(C(=O)O)c(F)c3)ccc12
InChIInChI=1S/C30H31FN6O4/c1-18-25(14-21(15-33-18)27(38)32-10-12-36-11-4-9-30(36,2)3)35-28(39)23-16-34-37-17-20(6-8-26(23)37)19-5-7-22(29(40)41)24(31)13-19/h5-8,13-17H,4,9-12H2,1-3H3,(H,32,38)(H,35,39)(H,40,41)
InChIKeyZGUGLVVJJBFERU-UHFFFAOYSA-N
XLogP4.40
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid (CID 71283279) is 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid is Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)c1cnn2cc(-c3ccc(C(=O)O)c(F)c3)ccc12.
What is the InChIKey of 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid?
The InChIKey is ZGUGLVVJJBFERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-18-25(14-21(15-33-18)27(38)32-10-12-36-11-4-9-30(36,2)3)35-28(39)23-16-34-37-17-20(6-8-26(23)37)19-5-7-22(29(40)41)24(31)13-19/h5-8,13-17H,4,9-12H2,1-3H3,(H,32,38)(H,35,39)(H,40,41).
What are the key properties of 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid?
4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid has a molecular weight of 558.61 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]pyrazolo[1,5-a]pyridin-6-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 71283279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).