4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid

C23H23FN6O2 — CID 138466044

IUPAC4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid
SMILESCC1CCCN1c1ccc(-c2nc3c(F)c(C(=O)O)ccc3n2Cc2ccn(C)n2)cn1
InChIInChI=1S/C23H23FN6O2/c1-14-4-3-10-29(14)19-8-5-15(12-25-19)22-26-21-18(7-6-17(20(21)24)23(31)32)30(22)13-16-9-11-28(2)27-16/h5-9,11-12,14H,3-4,10,13H2,1-2H3,(H,31,32)
InChIKeyMXSDIUKPDXZFFG-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.71
Rot. Bonds5

About 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid

4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid (PubChem CID 138466044) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid
PubChem CID138466044
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid
SMILESCC1CCCN1c1ccc(-c2nc3c(F)c(C(=O)O)ccc3n2Cc2ccn(C)n2)cn1
InChIInChI=1S/C23H23FN6O2/c1-14-4-3-10-29(14)19-8-5-15(12-25-19)22-26-21-18(7-6-17(20(21)24)23(31)32)30(22)13-16-9-11-28(2)27-16/h5-9,11-12,14H,3-4,10,13H2,1-2H3,(H,31,32)
InChIKeyMXSDIUKPDXZFFG-UHFFFAOYSA-N
XLogP3.71
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
SSTR3 Antagonist 3A
CID 86279005
5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710534
2-Butyl-1-[[4-[2-(1H-tetrazol-5-yl)-1-pyrrolyl]phenyl]methyl]benzimidazole-7-carboxylic acid
CID 15224471
4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid
CID 44448320
US10214537, Example 13
CID 132210105
2-Methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037547
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaene-11-carboxylic acid
CID 157037585
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037619
2-Methyl-4-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157038066

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid (CID 138466044) is 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid is CC1CCCN1c1ccc(-c2nc3c(F)c(C(=O)O)ccc3n2Cc2ccn(C)n2)cn1.
What is the InChIKey of 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid?
The InChIKey is MXSDIUKPDXZFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-14-4-3-10-29(14)19-8-5-15(12-25-19)22-26-21-18(7-6-17(20(21)24)23(31)32)30(22)13-16-9-11-28(2)27-16/h5-9,11-12,14H,3-4,10,13H2,1-2H3,(H,31,32).
What are the key properties of 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid?
4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid has a molecular weight of 434.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 138466044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).