2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid

C20H17FN4O4 — CID 141101508

IUPAC2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)cc1F)c1nc2c(C(=O)O)cccc2[nH]1
InChIInChI=1S/C20H17FN4O4/c21-13-10-11(19(27)25-8-1-2-9-25)6-7-14(13)23-18(26)17-22-15-5-3-4-12(20(28)29)16(15)24-17/h3-7,10H,1-2,8-9H2,(H,22,24)(H,23,26)(H,28,29)
InChIKeyJIFYTWVRCLSYOX-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.89
Rot. Bonds4

About 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid

2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 141101508) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID141101508
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)cc1F)c1nc2c(C(=O)O)cccc2[nH]1
InChIInChI=1S/C20H17FN4O4/c21-13-10-11(19(27)25-8-1-2-9-25)6-7-14(13)23-18(26)17-22-15-5-3-4-12(20(28)29)16(15)24-17/h3-7,10H,1-2,8-9H2,(H,22,24)(H,23,26)(H,28,29)
InChIKeyJIFYTWVRCLSYOX-UHFFFAOYSA-N
XLogP2.89
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
SB-223245
CID 9823503
US11028054, Example 52
CID 135313448
US11028054, Example 111
CID 135313634
US11028054, Example 46
CID 146525317
US11028054, Example 25
CID 146525397
US11028054, Example 64
CID 146525450
2-(trifluoromethyl)-1H-1,3-benzodiazole-7-carboxylic acid
CID 654080
4-{2-[(6-Amino-8-Oxo-7,8-Dihydro-1h-Imidazo[4,5-G]quinazolin-2-Yl)amino]ethyl}benzoic Acid
CID 135566934
2-(3-{[2-(5-Carbamoyl-1H-benzoimidazol-2-ylmethyl)-3-methyl-3H-benzoimidazole-5-carbonyl]-amino}-5-carboxy-benzoylamino)-succinic acid
CID 489260
{7-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 9844289
{(S)-7-[(1H-Benzoimidazol-2-ylmethyl)-methyl-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 9844290

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid (CID 141101508) is 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid is O=C(Nc1ccc(C(=O)N2CCCC2)cc1F)c1nc2c(C(=O)O)cccc2[nH]1.
What is the InChIKey of 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is JIFYTWVRCLSYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c21-13-10-11(19(27)25-8-1-2-9-25)6-7-14(13)23-18(26)17-22-15-5-3-4-12(20(28)29)16(15)24-17/h3-7,10H,1-2,8-9H2,(H,22,24)(H,23,26)(H,28,29).
What are the key properties of 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid?
2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 396.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 141101508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).