6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide

C16H21ClN4O — CID 11961097

IUPAC6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide
SMILESCC(C)N1CCC[C@@]1(C)c1nc2c(C(N)=O)cc(Cl)cc2[nH]1
InChIInChI=1S/C16H21ClN4O/c1-9(2)21-6-4-5-16(21,3)15-19-12-8-10(17)7-11(14(18)22)13(12)20-15/h7-9H,4-6H2,1-3H3,(H2,18,22)(H,19,20)/t16-/m0/s1
InChIKeyNDFXLSWGYSMNGY-INIZCTEOSA-N
MW320.82 g/mol
LogP3.03
Rot. Bonds3

About 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide

6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 11961097) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide
PubChem CID11961097
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide
SMILESCC(C)N1CCC[C@@]1(C)c1nc2c(C(N)=O)cc(Cl)cc2[nH]1
InChIInChI=1S/C16H21ClN4O/c1-9(2)21-6-4-5-16(21,3)15-19-12-8-10(17)7-11(14(18)22)13(12)20-15/h7-9H,4-6H2,1-3H3,(H2,18,22)(H,19,20)/t16-/m0/s1
InChIKeyNDFXLSWGYSMNGY-INIZCTEOSA-N
XLogP3.03
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide (CID 11961097) is 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide is CC(C)N1CCC[C@@]1(C)c1nc2c(C(N)=O)cc(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is NDFXLSWGYSMNGY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-9(2)21-6-4-5-16(21,3)15-19-12-8-10(17)7-11(14(18)22)13(12)20-15/h7-9H,4-6H2,1-3H3,(H2,18,22)(H,19,20)/t16-/m0/s1.
What are the key properties of 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide?
6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 320.82 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2S)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11961097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).