N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C21H22FN5O2 — CID 131945376

IUPACN-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCc1nc2ccc(F)cc2[nH]1)C1CC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C21H22FN5O2/c22-16-3-4-17-18(11-16)26-19(25-17)2-1-7-24-21(29)15-10-20(28)27(13-15)12-14-5-8-23-9-6-14/h3-6,8-9,11,15H,1-2,7,10,12-13H2,(H,24,29)(H,25,26)
InChIKeyQHHKZIRYNMSJRE-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.19
Rot. Bonds7

About N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 131945376) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID131945376
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCc1nc2ccc(F)cc2[nH]1)C1CC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C21H22FN5O2/c22-16-3-4-17-18(11-16)26-19(25-17)2-1-7-24-21(29)15-10-20(28)27(13-15)12-14-5-8-23-9-6-14/h3-6,8-9,11,15H,1-2,7,10,12-13H2,(H,24,29)(H,25,26)
InChIKeyQHHKZIRYNMSJRE-UHFFFAOYSA-N
XLogP2.19
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 125177887
N-[2-(3,5-difluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 74234232
(3R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97207756
(3R)-N-[3-(1,3-benzothiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 97286304
(3R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]oxolane-3-carboxamide
CID 125179191
(3S)-3-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 97196027
(3S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 97267996
N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 72936643
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 122568490
5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 72854717
N-(1H-benzimidazol-2-ylmethyl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 78769860
(3R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97191799

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 131945376) is N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCCCc1nc2ccc(F)cc2[nH]1)C1CC(=O)N(Cc2ccncc2)C1.
What is the InChIKey of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is QHHKZIRYNMSJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-16-3-4-17-18(11-16)26-19(25-17)2-1-7-24-21(29)15-10-20(28)27(13-15)12-14-5-8-23-9-6-14/h3-6,8-9,11,15H,1-2,7,10,12-13H2,(H,24,29)(H,25,26).
What are the key properties of N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 131945376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).