4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C28H22ClFN4O4 — CID 118286032

IUPAC4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncc(C(=O)N(C3CC3)C3CC3)cc21
InChIInChI=1S/C28H22ClFN4O4/c1-14-3-2-4-20(29)23(14)27(36)34-22-12-16(26(35)33(17-6-7-17)18-8-9-18)13-31-25(22)24(32-34)19-10-5-15(28(37)38)11-21(19)30/h2-5,10-13,17-18H,6-9H2,1H3,(H,37,38)
InChIKeyZTUDWRJTKNPZMZ-UHFFFAOYSA-N
MW532.96 g/mol
LogP5.35
Rot. Bonds6

About 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 118286032) has the molecular formula C28H22ClFN4O4 and a molecular weight of 532.96 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID118286032
Molecular FormulaC28H22ClFN4O4
Molecular Weight532.96 g/mol
Exact Mass532.13
IUPAC Name4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncc(C(=O)N(C3CC3)C3CC3)cc21
InChIInChI=1S/C28H22ClFN4O4/c1-14-3-2-4-20(29)23(14)27(36)34-22-12-16(26(35)33(17-6-7-17)18-8-9-18)13-31-25(22)24(32-34)19-10-5-15(28(37)38)11-21(19)30/h2-5,10-13,17-18H,6-9H2,1H3,(H,37,38)
InChIKeyZTUDWRJTKNPZMZ-UHFFFAOYSA-N
XLogP5.35
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 118286032) is 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is Cc1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncc(C(=O)N(C3CC3)C3CC3)cc21.
What is the InChIKey of 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is ZTUDWRJTKNPZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O4/c1-14-3-2-4-20(29)23(14)27(36)34-22-12-16(26(35)33(17-6-7-17)18-8-9-18)13-31-25(22)24(32-34)19-10-5-15(28(37)38)11-21(19)30/h2-5,10-13,17-18H,6-9H2,1H3,(H,37,38).
What are the key properties of 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 532.96 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-methylbenzoyl)-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118286032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).