6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid

C16H10ClF3N2O2 — CID 127053026

IUPAC6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2ncc(Cl)cc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10ClF3N2O2/c17-11-5-13-12(21-7-11)6-14(15(23)24)22(13)8-9-1-3-10(4-2-9)16(18,19)20/h1-7H,8H2,(H,23,24)
InChIKeyHFVXRVDWIOTTNL-UHFFFAOYSA-N
MW354.72 g/mol
LogP4.45
Rot. Bonds3

About 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid

6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 127053026) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID127053026
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Name6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2ncc(Cl)cc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10ClF3N2O2/c17-11-5-13-12(21-7-11)6-14(15(23)24)22(13)8-9-1-3-10(4-2-9)16(18,19)20/h1-7H,8H2,(H,23,24)
InChIKeyHFVXRVDWIOTTNL-UHFFFAOYSA-N
XLogP4.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892200
5-Chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridyl)indole-2-carboxylic acid
CID 56678985
4-(5-chloropyridin-3-yl)-3-[(4-methylcyclohexyl)methyl]-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 90236161
1-[(6-Tert-butyl-3-pyridinyl)methyl]-6-chloroindole-2-carboxylic acid
CID 127049672
1-[(6-Tert-butyl-3-pyridinyl)methyl]-7-chloroindole-2-carboxylic acid
CID 127049674
1-[(4-Tert-butylphenyl)methyl]-6-chloropyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 127049675
1-[(4-Tert-butylphenyl)methyl]-6-chloropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 127049676
1-[(4-Tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 127053022
6-Chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 127053025
6-Chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 127053027
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 155549055
methyl 1-[(6-chloro-3-pyridinyl)methyl]-1H-indole-2-carboxylate
CID 3742474

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 127053026) is 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid is O=C(O)c1cc2ncc(Cl)cc2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is HFVXRVDWIOTTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c17-11-5-13-12(21-7-11)6-14(15(23)24)22(13)8-9-1-3-10(4-2-9)16(18,19)20/h1-7H,8H2,(H,23,24).
What are the key properties of 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 354.72 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 127053026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).