6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide

C23H26FN5O2 — CID 52526858

IUPAC6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cc(F)cc2[nH]cnc12)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C23H26FN5O2/c1-2-6-19(28-22(30)18-11-15(24)12-20-21(18)26-14-25-20)23(31)27-16-7-5-8-17(13-16)29-9-3-4-10-29/h5,7-8,11-14,19H,2-4,6,9-10H2,1H3,(H,25,26)(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyBDRABATXNHENBH-IBGZPJMESA-N
MW423.49 g/mol
LogP3.84
Rot. Bonds7

About 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide

6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 52526858) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide
PubChem CID52526858
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cc(F)cc2[nH]cnc12)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C23H26FN5O2/c1-2-6-19(28-22(30)18-11-15(24)12-20-21(18)26-14-25-20)23(31)27-16-7-5-8-17(13-16)29-9-3-4-10-29/h5,7-8,11-14,19H,2-4,6,9-10H2,1H3,(H,25,26)(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyBDRABATXNHENBH-IBGZPJMESA-N
XLogP3.84
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-methyl-3-(methylamino)propanoyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide;dihydrochloride
CID 119872864
N-[(2R)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 52525487
2-[(2-pyrrolidin-2-ylacetyl)amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 119872875
5-(2-fluorophenyl)-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]furan-2-carboxamide
CID 51133026
2-oxo-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]-6-phenyl-1H-pyridine-3-carboxamide
CID 60622370
6-chloro-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]pyridine-3-carboxamide
CID 60622282
4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]benzamide
CID 167844025
N-(3-pyrrolidin-1-ylphenyl)-2-(1H-pyrrol-3-ylmethylamino)pentanamide
CID 71857290
2-[[2-(methylamino)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 120704211
2-[3-(3-fluorophenyl)propanoylamino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 60622642
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 119107208
N-[3-oxo-3-[[1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]amino]propyl]cyclohexanecarboxamide
CID 86878307

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide (CID 52526858) is 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide is CCC[C@H](NC(=O)c1cc(F)cc2[nH]cnc12)C(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is BDRABATXNHENBH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-2-6-19(28-22(30)18-11-15(24)12-20-21(18)26-14-25-20)23(31)27-16-7-5-8-17(13-16)29-9-3-4-10-29/h5,7-8,11-14,19H,2-4,6,9-10H2,1H3,(H,25,26)(H,27,31)(H,28,30)/t19-/m0/s1.
What are the key properties of 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide?
6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 52526858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).