2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid

C23H20F3N5O4 — CID 118914238

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(-c2cc3cnc(Nc4ccccc4C(F)(F)F)cc3n2C(=O)O)cn1
InChIInChI=1S/C23H20F3N5O4/c1-22(2,3)35-21(34)30-12-14(11-28-30)17-8-13-10-27-19(9-18(13)31(17)20(32)33)29-16-7-5-4-6-15(16)23(24,25)26/h4-12H,1-3H3,(H,27,29)(H,32,33)
InChIKeyLKCKFMVKPIMMAV-UHFFFAOYSA-N
MW487.44 g/mol
LogP5.97
Rot. Bonds3

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid (PubChem CID 118914238) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
PubChem CID118914238
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(-c2cc3cnc(Nc4ccccc4C(F)(F)F)cc3n2C(=O)O)cn1
InChIInChI=1S/C23H20F3N5O4/c1-22(2,3)35-21(34)30-12-14(11-28-30)17-8-13-10-27-19(9-18(13)31(17)20(32)33)29-16-7-5-4-6-15(16)23(24,25)26/h4-12H,1-3H3,(H,27,29)(H,32,33)
InChIKeyLKCKFMVKPIMMAV-UHFFFAOYSA-N
XLogP5.97
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555465
tert-butyl 5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905185
tert-butyl 5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905187
1,1-Dimethylethyl 6-[[2-chloro-4-(3-pyridinyl)phenyl]amino]-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546905
Tert-butyl 6-[2-chloro-4-(1-methylpyrazol-3-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66547597
Tert-butyl 6-(2-chloroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 68291366
Tert-butyl 6-[2-chloro-4-(1-methylpyrazol-4-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76313983
tert-butyl N-[[4-amino-1-methyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
CID 137515466
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044655
1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[[(3S)-1-methylpyrrolidin-3-yl]methyl]urea
CID 92044693
1-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 92044698
1-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044898

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid (CID 118914238) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid is CC(C)(C)OC(=O)n1cc(-c2cc3cnc(Nc4ccccc4C(F)(F)F)cc3n2C(=O)O)cn1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The InChIKey is LKCKFMVKPIMMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-22(2,3)35-21(34)30-12-14(11-28-30)17-8-13-10-27-19(9-18(13)31(17)20(32)33)29-16-7-5-4-6-15(16)23(24,25)26/h4-12H,1-3H3,(H,27,29)(H,32,33).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid has a molecular weight of 487.44 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 118914238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).