2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile

C26H21FN4O — CID 155883759

IUPAC2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESCn1cc2cc(-c3ccc(C(=O)N4CCCC4)cc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C26H21FN4O/c1-30-16-21-12-17(7-9-25(21)29-30)22-8-6-19(26(32)31-10-2-3-11-31)13-23(22)18-4-5-20(15-28)24(27)14-18/h4-9,12-14,16H,2-3,10-11H2,1H3
InChIKeyBSIXZRZNGHJATC-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.15
Rot. Bonds3

About 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile

2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile (PubChem CID 155883759) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile
PubChem CID155883759
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESCn1cc2cc(-c3ccc(C(=O)N4CCCC4)cc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C26H21FN4O/c1-30-16-21-12-17(7-9-25(21)29-30)22-8-6-19(26(32)31-10-2-3-11-31)13-23(22)18-4-5-20(15-28)24(27)14-18/h4-9,12-14,16H,2-3,10-11H2,1H3
InChIKeyBSIXZRZNGHJATC-UHFFFAOYSA-N
XLogP5.15
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
N-(3,4-difluorophenyl)-2-methylindazole-5-carboxamide
CID 77844721
4-(3-Fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479199
(3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
CID 118959784
3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole-5-carboxamide
CID 118959844
[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]-piperazin-1-ylmethanone
CID 118960075
N-methyl-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole-5-carboxamide
CID 118960186
[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]-pyrrolidin-1-ylmethanone
CID 118960211
N-cyclopropyl-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole-5-carboxamide
CID 118960250
[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]-piperidin-1-ylmethanone
CID 118960252
(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
CID 118960328
4-(3-Fluorophenyl)-3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 124000588

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile (CID 155883759) is 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile is Cn1cc2cc(-c3ccc(C(=O)N4CCCC4)cc3-c3ccc(C#N)c(F)c3)ccc2n1.
What is the InChIKey of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile?
The InChIKey is BSIXZRZNGHJATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c1-30-16-21-12-17(7-9-25(21)29-30)22-8-6-19(26(32)31-10-2-3-11-31)13-23(22)18-4-5-20(15-28)24(27)14-18/h4-9,12-14,16H,2-3,10-11H2,1H3.
What are the key properties of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile?
2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile has a molecular weight of 424.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 155883759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).