[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C20H20FN5O3 — CID 133378519

IUPAC[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCCc2nc3ccc(F)cc3[nH]2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C20H20FN5O3/c21-13-3-5-16-17(11-13)24-19(23-16)7-8-22-14-4-6-18(26(28)29)15(12-14)20(27)25-9-1-2-10-25/h3-6,11-12,22H,1-2,7-10H2,(H,23,24)
InChIKeyGGRWWZLMQCEZAU-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.50
Rot. Bonds6

About [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133378519) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133378519
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCCc2nc3ccc(F)cc3[nH]2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C20H20FN5O3/c21-13-3-5-16-17(11-13)24-19(23-16)7-8-22-14-4-6-18(26(28)29)15(12-14)20(27)25-9-1-2-10-25/h3-6,11-12,22H,1-2,7-10H2,(H,23,24)
InChIKeyGGRWWZLMQCEZAU-UHFFFAOYSA-N
XLogP3.50
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55883877
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 74240102
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]aniline
CID 54924340
[5-chloro-6-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133378596
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133406117
[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133351466
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526

Frequently Asked Questions

What is the IUPAC name of [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133378519) is [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(NCCc2nc3ccc(F)cc3[nH]2)ccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is GGRWWZLMQCEZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c21-13-3-5-16-17(11-13)24-19(23-16)7-8-22-14-4-6-18(26(28)29)15(12-14)20(27)25-9-1-2-10-25/h3-6,11-12,22H,1-2,7-10H2,(H,23,24).
What are the key properties of [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 397.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133378519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).