methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate

C25H28N6O2 — CID 150578985

IUPACmethyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate
SMILESCCn1ccc(Cn2c(-c3ccc(N4CCC[C@@H]4C)nc3)nc3cc(C(=O)OC)ccc32)n1
InChIInChI=1S/C25H28N6O2/c1-4-29-13-11-20(28-29)16-31-22-9-7-18(25(32)33-3)14-21(22)27-24(31)19-8-10-23(26-15-19)30-12-5-6-17(30)2/h7-11,13-15,17H,4-6,12,16H2,1-3H3/t17-/m0/s1
InChIKeyINKMTKQBAQHTDZ-KRWDZBQOSA-N
MW444.54 g/mol
LogP4.14
Rot. Bonds6

About methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate

methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate (PubChem CID 150578985) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate
PubChem CID150578985
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Namemethyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate
SMILESCCn1ccc(Cn2c(-c3ccc(N4CCC[C@@H]4C)nc3)nc3cc(C(=O)OC)ccc32)n1
InChIInChI=1S/C25H28N6O2/c1-4-29-13-11-20(28-29)16-31-22-9-7-18(25(32)33-3)14-21(22)27-24(31)19-8-10-23(26-15-19)30-12-5-6-17(30)2/h7-11,13-15,17H,4-6,12,16H2,1-3H3/t17-/m0/s1
InChIKeyINKMTKQBAQHTDZ-KRWDZBQOSA-N
XLogP4.14
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate (CID 150578985) is methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate is CCn1ccc(Cn2c(-c3ccc(N4CCC[C@@H]4C)nc3)nc3cc(C(=O)OC)ccc32)n1.
What is the InChIKey of methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate?
The InChIKey is INKMTKQBAQHTDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-4-29-13-11-20(28-29)16-31-22-9-7-18(25(32)33-3)14-21(22)27-24(31)19-8-10-23(26-15-19)30-12-5-6-17(30)2/h7-11,13-15,17H,4-6,12,16H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate?
methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 150578985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).