4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C22H13ClF4N4O3 — CID 73295933

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCNc1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C22H13ClF4N4O3/c1-28-11-8-16-19(29-9-11)18(12-6-5-10(21(33)34)7-15(12)24)30-31(16)20(32)17-13(22(25,26)27)3-2-4-14(17)23/h2-9,28H,1H3,(H,33,34)
InChIKeyYJYCOMGZRKWOHW-UHFFFAOYSA-N
MW492.82 g/mol
LogP5.34
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73295933) has the molecular formula C22H13ClF4N4O3 and a molecular weight of 492.82 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73295933
Molecular FormulaC22H13ClF4N4O3
Molecular Weight492.82 g/mol
Exact Mass492.06
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCNc1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C22H13ClF4N4O3/c1-28-11-8-16-19(29-9-11)18(12-6-5-10(21(33)34)7-15(12)24)30-31(16)20(32)17-13(22(25,26)27)3-2-4-14(17)23/h2-9,28H,1H3,(H,33,34)
InChIKeyYJYCOMGZRKWOHW-UHFFFAOYSA-N
XLogP5.34
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73295933) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is CNc1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is YJYCOMGZRKWOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N4O3/c1-28-11-8-16-19(29-9-11)18(12-6-5-10(21(33)34)7-15(12)24)30-31(16)20(32)17-13(22(25,26)27)3-2-4-14(17)23/h2-9,28H,1H3,(H,33,34).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 492.82 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methylamino)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).