(3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid

C12H11F3N4O3 — CID 146451001

IUPAC(3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](n2c(=O)[nH]c3cc(C(F)(F)F)cnc32)C1
InChIInChI=1S/C12H11F3N4O3/c13-12(14,15)6-3-8-9(16-4-6)19(10(20)17-8)7-1-2-18(5-7)11(21)22/h3-4,7H,1-2,5H2,(H,17,20)(H,21,22)/t7-/m0/s1
InChIKeyAFSWFISWGGSSIP-ZETCQYMHSA-N
MW316.24 g/mol
LogP1.67
Rot. Bonds1

About (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid

(3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid (PubChem CID 146451001) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid
PubChem CID146451001
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name(3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](n2c(=O)[nH]c3cc(C(F)(F)F)cnc32)C1
InChIInChI=1S/C12H11F3N4O3/c13-12(14,15)6-3-8-9(16-4-6)19(10(20)17-8)7-1-2-18(5-7)11(21)22/h3-4,7H,1-2,5H2,(H,17,20)(H,21,22)/t7-/m0/s1
InChIKeyAFSWFISWGGSSIP-ZETCQYMHSA-N
XLogP1.67
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one
CID 175848647
(11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
CID 170428563
9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one
CID 53181108
(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175531054
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
3-[4-(7-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylic acid
CID 71153777
3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 58863156
(3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155272820
3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 52553517
CID 88981815
CID 88981815
3-[1-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 4565425

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid (CID 146451001) is (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](n2c(=O)[nH]c3cc(C(F)(F)F)cnc32)C1.
What is the InChIKey of (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is AFSWFISWGGSSIP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c13-12(14,15)6-3-8-9(16-4-6)19(10(20)17-8)7-1-2-18(5-7)11(21)22/h3-4,7H,1-2,5H2,(H,17,20)(H,21,22)/t7-/m0/s1.
What are the key properties of (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid?
(3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 316.24 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146451001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).