3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile

C23H18F2N6 — CID 139392805

IUPAC3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC(N)C(F)C2)c1
InChIInChI=1S/C23H18F2N6/c24-17-5-2-6-20-21(17)30-23(29-20)16-10-28-9-15(14-4-1-3-13(7-14)8-26)22(16)31-11-18(25)19(27)12-31/h1-7,9-10,18-19H,11-12,27H2,(H,29,30)
InChIKeyWBNMUAMVUMUFII-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.79
Rot. Bonds3

About 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile

3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile (PubChem CID 139392805) has the molecular formula C23H18F2N6 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
PubChem CID139392805
Molecular FormulaC23H18F2N6
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC(N)C(F)C2)c1
InChIInChI=1S/C23H18F2N6/c24-17-5-2-6-20-21(17)30-23(29-20)16-10-28-9-15(14-4-1-3-13(7-14)8-26)22(16)31-11-18(25)19(27)12-31/h1-7,9-10,18-19H,11-12,27H2,(H,29,30)
InChIKeyWBNMUAMVUMUFII-UHFFFAOYSA-N
XLogP3.79
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2,3-dihydro-1-benzofuran-6-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392789
5-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4,5-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 139392794
1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-(1H-indol-5-yl)-4-pyridinyl]-3-methylpyrrolidin-3-amine
CID 139392696
3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 139392773
2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
CID 139392731
(3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine
CID 139392551
3-(4-phenyl-1H-benzimidazol-2-yl)benzonitrile
CID 67701841
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-[2-(1H-benzimidazol-2-yl)phenyl]benzonitrile
CID 168554018
4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
CID 139392679
4-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
CID 139392695
2-(2,3-difluorophenyl)-4-fluoro-1H-benzimidazole
CID 64723548

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The IUPAC name of 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile (CID 139392805) is 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile is N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC(N)C(F)C2)c1.
What is the InChIKey of 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The InChIKey is WBNMUAMVUMUFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6/c24-17-5-2-6-20-21(17)30-23(29-20)16-10-28-9-15(14-4-1-3-13(7-14)8-26)22(16)31-11-18(25)19(27)12-31/h1-7,9-10,18-19H,11-12,27H2,(H,29,30).
What are the key properties of 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile has a molecular weight of 416.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 139392805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).