1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one

C19H27FN4O — CID 72897161

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
SMILESCC(C)[C@@H]1CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C[C@H]1N(C)C
InChIInChI=1S/C19H27FN4O/c1-12(2)14-10-24(11-17(14)23(3)4)19(25)8-7-18-21-15-6-5-13(20)9-16(15)22-18/h5-6,9,12,14,17H,7-8,10-11H2,1-4H3,(H,21,22)/t14-,17+/m0/s1
InChIKeyYQRKLIDLLQCBJK-WMLDXEAASA-N
MW346.45 g/mol
LogP2.68
Rot. Bonds5

About 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one

1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one (PubChem CID 72897161) has the molecular formula C19H27FN4O and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
PubChem CID72897161
Molecular FormulaC19H27FN4O
Molecular Weight346.45 g/mol
Exact Mass346.22
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
SMILESCC(C)[C@@H]1CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C[C@H]1N(C)C
InChIInChI=1S/C19H27FN4O/c1-12(2)14-10-24(11-17(14)23(3)4)19(25)8-7-18-21-15-6-5-13(20)9-16(15)22-18/h5-6,9,12,14,17H,7-8,10-11H2,1-4H3,(H,21,22)/t14-,17+/m0/s1
InChIKeyYQRKLIDLLQCBJK-WMLDXEAASA-N
XLogP2.68
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72925601
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566869
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 74240102
7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175643383
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide
CID 120504301
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]ethanone
CID 118774627
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 6501370
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 42483506
(3S)-3-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 97196027
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide;dihydrochloride
CID 120504300
(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42406527
2-(6-fluoro-1H-benzimidazol-2-yl)ethanamine
CID 16767401

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one (CID 72897161) is 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one is CC(C)[C@@H]1CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C[C@H]1N(C)C.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?
The InChIKey is YQRKLIDLLQCBJK-WMLDXEAASA-N. The full InChI is InChI=1S/C19H27FN4O/c1-12(2)14-10-24(11-17(14)23(3)4)19(25)8-7-18-21-15-6-5-13(20)9-16(15)22-18/h5-6,9,12,14,17H,7-8,10-11H2,1-4H3,(H,21,22)/t14-,17+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one?
1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one has a molecular weight of 346.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 72897161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).