4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C21H14ClF2N3O2 — CID 73297117

IUPAC4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1ccc(Cl)c(Cn2nc(-c3ccc(C(=O)O)cc3F)c3ncccc32)c1F
InChIInChI=1S/C21H14ClF2N3O2/c1-11-4-7-15(22)14(18(11)24)10-27-17-3-2-8-25-20(17)19(26-27)13-6-5-12(21(28)29)9-16(13)23/h2-9H,10H2,1H3,(H,28,29)
InChIKeyUMZFNONHAAREOC-UHFFFAOYSA-N
MW413.81 g/mol
LogP5.08
Rot. Bonds4

About 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73297117) has the molecular formula C21H14ClF2N3O2 and a molecular weight of 413.81 g/mol. Its IUPAC name is 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73297117
Molecular FormulaC21H14ClF2N3O2
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC Name4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1ccc(Cl)c(Cn2nc(-c3ccc(C(=O)O)cc3F)c3ncccc32)c1F
InChIInChI=1S/C21H14ClF2N3O2/c1-11-4-7-15(22)14(18(11)24)10-27-17-3-2-8-25-20(17)19(26-27)13-6-5-12(21(28)29)9-16(13)23/h2-9H,10H2,1H3,(H,28,29)
InChIKeyUMZFNONHAAREOC-UHFFFAOYSA-N
XLogP5.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.81
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73297117) is 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is Cc1ccc(Cl)c(Cn2nc(-c3ccc(C(=O)O)cc3F)c3ncccc32)c1F.
What is the InChIKey of 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is UMZFNONHAAREOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O2/c1-11-4-7-15(22)14(18(11)24)10-27-17-3-2-8-25-20(17)19(26-27)13-6-5-12(21(28)29)9-16(13)23/h2-9H,10H2,1H3,(H,28,29).
What are the key properties of 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 413.81 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73297117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).