(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

C18H22N6O — CID 124564619

IUPAC(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCn1cc([C@@H]2CCN(C(=O)NCCc3nc4ccccc4[nH]3)C2)cn1
InChIInChI=1S/C18H22N6O/c1-23-11-14(10-20-23)13-7-9-24(12-13)18(25)19-8-6-17-21-15-4-2-3-5-16(15)22-17/h2-5,10-11,13H,6-9,12H2,1H3,(H,19,25)(H,21,22)/t13-/m1/s1
InChIKeyJKBCUIFTVYBKNZ-CYBMUJFWSA-N
MW338.42 g/mol
LogP2.04
Rot. Bonds4

About (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 124564619) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID124564619
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCn1cc([C@@H]2CCN(C(=O)NCCc3nc4ccccc4[nH]3)C2)cn1
InChIInChI=1S/C18H22N6O/c1-23-11-14(10-20-23)13-7-9-24(12-13)18(25)19-8-6-17-21-15-4-2-3-5-16(15)22-17/h2-5,10-11,13H,6-9,12H2,1H3,(H,19,25)(H,21,22)/t13-/m1/s1
InChIKeyJKBCUIFTVYBKNZ-CYBMUJFWSA-N
XLogP2.04
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938193
1-acetyl-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110741848
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 91661880
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide
CID 158218110
(3R)-1-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-methylpiperidine-1,3-dicarboxamide
CID 99584356
1-N-[3-(1H-benzimidazol-2-yl)propyl]piperidine-1,4-dicarboxamide
CID 56807296
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)morpholine-4-carboxamide
CID 126771204
N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79671903
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 71973726
N-[2-(1H-benzimidazol-2-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 18144627
(2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 86800699
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 71893595

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (CID 124564619) is (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is Cn1cc([C@@H]2CCN(C(=O)NCCc3nc4ccccc4[nH]3)C2)cn1.
What is the InChIKey of (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is JKBCUIFTVYBKNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N6O/c1-23-11-14(10-20-23)13-7-9-24(12-13)18(25)19-8-6-17-21-15-4-2-3-5-16(15)22-17/h2-5,10-11,13H,6-9,12H2,1H3,(H,19,25)(H,21,22)/t13-/m1/s1.
What are the key properties of (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124564619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).