4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid

C22H13ClF4N2O2 — CID 72943564

IUPAC4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1
InChIInChI=1S/C22H13ClF4N2O2/c23-18-3-1-2-17(22(25,26)27)16(18)11-29-10-15(14-6-7-28-9-20(14)29)13-5-4-12(21(30)31)8-19(13)24/h1-10H,11H2,(H,30,31)
InChIKeyKVXXSQKFUUMXSE-UHFFFAOYSA-N
MW448.80 g/mol
LogP6.26
Rot. Bonds4

About 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 72943564) has the molecular formula C22H13ClF4N2O2 and a molecular weight of 448.80 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID72943564
Molecular FormulaC22H13ClF4N2O2
Molecular Weight448.80 g/mol
Exact Mass448.06
IUPAC Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1
InChIInChI=1S/C22H13ClF4N2O2/c23-18-3-1-2-17(22(25,26)27)16(18)11-29-10-15(14-6-7-28-9-20(14)29)13-5-4-12(21(30)31)8-19(13)24/h1-10H,11H2,(H,30,31)
InChIKeyKVXXSQKFUUMXSE-UHFFFAOYSA-N
XLogP6.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 72943564) is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2cn(Cc3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1.
What is the InChIKey of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is KVXXSQKFUUMXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2O2/c23-18-3-1-2-17(22(25,26)27)16(18)11-29-10-15(14-6-7-28-9-20(14)29)13-5-4-12(21(30)31)8-19(13)24/h1-10H,11H2,(H,30,31).
What are the key properties of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 448.80 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 72943564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).