4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one

C43H41F3N10O7 — CID 160773767

IUPAC4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESCCn1cc(-c2cnc3c(c2)ncn3-c2cc(OC)c(C(=O)CCC(F)(F)F)c(OC)c2)cn1.CCn1cc(-c2cnc3c(c2)ncn3-c2cc(OC)c(C(=O)O)c(OC)c2)cn1
InChIInChI=1S/C23H22F3N5O3.C20H19N5O4/c1-4-30-12-15(11-29-30)14-7-17-22(27-10-14)31(13-28-17)16-8-19(33-2)21(20(9-16)34-3)18(32)5-6-23(24,25)26;1-4-24-10-13(9-23-24)12-5-15-19(21-8-12)25(11-22-15)14-6-16(28-2)18(20(26)27)17(7-14)29-3/h7-13H,4-6H2,1-3H3;5-11H,4H2,1-3H3,(H,26,27)
InChIKeyRZRARMCALCHXMS-UHFFFAOYSA-N
MW866.86 g/mol
LogP7.87
Rot. Bonds14

About 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one

4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one (PubChem CID 160773767) has the molecular formula C43H41F3N10O7 and a molecular weight of 866.86 g/mol. Its IUPAC name is 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
PubChem CID160773767
Molecular FormulaC43H41F3N10O7
Molecular Weight866.86 g/mol
Exact Mass866.31
IUPAC Name4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESCCn1cc(-c2cnc3c(c2)ncn3-c2cc(OC)c(C(=O)CCC(F)(F)F)c(OC)c2)cn1.CCn1cc(-c2cnc3c(c2)ncn3-c2cc(OC)c(C(=O)O)c(OC)c2)cn1
InChIInChI=1S/C23H22F3N5O3.C20H19N5O4/c1-4-30-12-15(11-29-30)14-7-17-22(27-10-14)31(13-28-17)16-8-19(33-2)21(20(9-16)34-3)18(32)5-6-23(24,25)26;1-4-24-10-13(9-23-24)12-5-15-19(21-8-12)25(11-22-15)14-6-16(28-2)18(20(26)27)17(7-14)29-3/h7-13H,4-6H2,1-3H3;5-11H,4H2,1-3H3,(H,26,27)
InChIKeyRZRARMCALCHXMS-UHFFFAOYSA-N
XLogP7.87
TPSA188.35 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.86
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one with MolForge

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Related Compounds

Methyl 4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxybenzoate
CID 172462836
4-[5-(1-Ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxybenzoic acid
CID 172464515
5-[2-(3,5-Dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylic acid
CID 59354174
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazole-5-carboxylic acid
CID 150800637
[2,6-Dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-[4-(trifluoromethoxy)piperidin-1-yl]methanone
CID 152009050
[2,6-Dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-(4-fluoropiperidin-1-yl)methanone
CID 152162145
4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 154636338
2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]benzamide
CID 154636419
2,6-dimethoxy-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154636461
3-[4-[1-[3,5-Dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 155162860
Benzyl 2-[2-(difluoromethoxy)-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-2-oxoacetate
CID 156233851
1-[2,6-Dimethoxy-4-[5-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one
CID 157060591

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one (CID 160773767) is 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one is CCn1cc(-c2cnc3c(c2)ncn3-c2cc(OC)c(C(=O)CCC(F)(F)F)c(OC)c2)cn1.CCn1cc(-c2cnc3c(c2)ncn3-c2cc(OC)c(C(=O)O)c(OC)c2)cn1.
What is the InChIKey of 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The InChIKey is RZRARMCALCHXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3.C20H19N5O4/c1-4-30-12-15(11-29-30)14-7-17-22(27-10-14)31(13-28-17)16-8-19(33-2)21(20(9-16)34-3)18(32)5-6-23(24,25)26;1-4-24-10-13(9-23-24)12-5-15-19(21-8-12)25(11-22-15)14-6-16(28-2)18(20(26)27)17(7-14)29-3/h7-13H,4-6H2,1-3H3;5-11H,4H2,1-3H3,(H,26,27).
What are the key properties of 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 866.86 g/mol, XLogP of 7.87, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxybenzoic acid;1-[4-[6-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 160773767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).