3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone

C18H20N6O2 — CID 128985332

IUPAC3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C18H20N6O2/c1-26-12-7-15(17-21-16(22-23-17)10-2-3-10)24(8-12)18(25)11-4-5-13-14(6-11)20-9-19-13/h4-6,9-10,12,15H,2-3,7-8H2,1H3,(H,19,20)(H,21,22,23)/t12-,15+/m1/s1
InChIKeyDOAWHXVRXJFTRD-DOMZBBRYSA-N
MW352.40 g/mol
LogP2.16
Rot. Bonds4

About 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone

3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 128985332) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone
PubChem CID128985332
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C18H20N6O2/c1-26-12-7-15(17-21-16(22-23-17)10-2-3-10)24(8-12)18(25)11-4-5-13-14(6-11)20-9-19-13/h4-6,9-10,12,15H,2-3,7-8H2,1H3,(H,19,20)(H,21,22,23)/t12-,15+/m1/s1
InChIKeyDOAWHXVRXJFTRD-DOMZBBRYSA-N
XLogP2.16
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 128985237
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 128985093
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 166302486
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(3-methylpyridazin-4-yl)methanone
CID 128985153
[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 97243375
(2-cyclopropylquinolin-4-yl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 154737146
3H-benzimidazol-5-yl-(2-methylpiperidin-1-yl)methanone
CID 18847477
3H-benzimidazol-5-yl-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 124968805
3H-benzimidazol-5-yl-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420928
1-(3H-benzimidazole-5-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114421792
3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128982749
3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 29364445

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone (CID 128985332) is 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(C(=O)c2ccc3nc[nH]c3c2)C1.
What is the InChIKey of 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is DOAWHXVRXJFTRD-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-26-12-7-15(17-21-16(22-23-17)10-2-3-10)24(8-12)18(25)11-4-5-13-14(6-11)20-9-19-13/h4-6,9-10,12,15H,2-3,7-8H2,1H3,(H,19,20)(H,21,22,23)/t12-,15+/m1/s1.
What are the key properties of 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone?
3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 352.40 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 128985332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).