2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide

C21H23FN4O2 — CID 24826005

IUPAC2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide
SMILESCOC[C@@H]1CCCN1Cc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)c(F)c1
InChIInChI=1S/C21H23FN4O2/c1-28-12-14-4-3-9-26(14)11-13-7-8-15(17(22)10-13)21-24-18-6-2-5-16(20(23)27)19(18)25-21/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H2,23,27)(H,24,25)/t14-/m0/s1
InChIKeyLJAPHOPTUOOUNF-AWEZNQCLSA-N
MW382.44 g/mol
LogP3.08
Rot. Bonds6

About 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide

2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 24826005) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID24826005
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide
SMILESCOC[C@@H]1CCCN1Cc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)c(F)c1
InChIInChI=1S/C21H23FN4O2/c1-28-12-14-4-3-9-26(14)11-13-7-8-15(17(22)10-13)21-24-18-6-2-5-16(20(23)27)19(18)25-21/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H2,23,27)(H,24,25)/t14-/m0/s1
InChIKeyLJAPHOPTUOOUNF-AWEZNQCLSA-N
XLogP3.08
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Veliparib
CID 11960529
Felcisetrag
CID 11961293
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CID 25190738
2-(1,3-dimethylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190749
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CID 45480520
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CID 9795674
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2-(piperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9903811
2-(1-acetylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9925900
2-(4-methoxycyclohexyl)-1H-1,3-benzodiazole-4-carboxamide
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2-Phenylbenzimidazole-4-carboxamide
CID 10823781

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide (CID 24826005) is 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide is COC[C@@H]1CCCN1Cc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is LJAPHOPTUOOUNF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-28-12-14-4-3-9-26(14)11-13-7-8-15(17(22)10-13)21-24-18-6-2-5-16(20(23)27)19(18)25-21/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H2,23,27)(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide?
2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 24826005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).