1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine

C26H31N7 — CID 138465937

IUPAC1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine
SMILESC=C(NC)c1ccc2c(c1)nc(-c1ccc(N3CCC[C@@H]3C)nc1)n2Cc1ccn(CC)n1
InChIInChI=1S/C26H31N7/c1-5-31-14-12-22(30-31)17-33-24-10-8-20(19(3)27-4)15-23(24)29-26(33)21-9-11-25(28-16-21)32-13-6-7-18(32)2/h8-12,14-16,18,27H,3,5-7,13,17H2,1-2,4H3/t18-/m0/s1
InChIKeyZBAYLSSYSBLKJC-SFHVURJKSA-N
MW441.58 g/mol
LogP4.54
Rot. Bonds7

About 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine

1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine (PubChem CID 138465937) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine.

Molecular Properties

Compound Name1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine
PubChem CID138465937
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine
SMILESC=C(NC)c1ccc2c(c1)nc(-c1ccc(N3CCC[C@@H]3C)nc1)n2Cc1ccn(CC)n1
InChIInChI=1S/C26H31N7/c1-5-31-14-12-22(30-31)17-33-24-10-8-20(19(3)27-4)15-23(24)29-26(33)21-9-11-25(28-16-21)32-13-6-7-18(32)2/h8-12,14-16,18,27H,3,5-7,13,17H2,1-2,4H3/t18-/m0/s1
InChIKeyZBAYLSSYSBLKJC-SFHVURJKSA-N
XLogP4.54
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine?
The IUPAC name of 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine (CID 138465937) is 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine.
What is the SMILES notation for 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine?
The canonical SMILES for 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine is C=C(NC)c1ccc2c(c1)nc(-c1ccc(N3CCC[C@@H]3C)nc1)n2Cc1ccn(CC)n1.
What is the InChIKey of 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine?
The InChIKey is ZBAYLSSYSBLKJC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N7/c1-5-31-14-12-22(30-31)17-33-24-10-8-20(19(3)27-4)15-23(24)29-26(33)21-9-11-25(28-16-21)32-13-6-7-18(32)2/h8-12,14-16,18,27H,3,5-7,13,17H2,1-2,4H3/t18-/m0/s1.
What are the key properties of 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine?
1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine has a molecular weight of 441.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazol-5-yl]-N-methylethenamine is sourced from PubChem (CID 138465937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).