2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile

C28H28F2N6O — CID 144991195

IUPAC2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile
SMILESCc1cc2nn(C)c(F)c2cc1-n1c(-c2ccc(C#N)c(F)c2)nc(C(=O)N2CCC(C(C)C)C2)c1C
InChIInChI=1S/C28H28F2N6O/c1-15(2)20-8-9-35(14-20)28(37)25-17(4)36(27(32-25)18-6-7-19(13-31)22(29)11-18)24-12-21-23(10-16(24)3)33-34(5)26(21)30/h6-7,10-12,15,20H,8-9,14H2,1-5H3
InChIKeyTULMNKQXNJSLEX-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.31
Rot. Bonds4

About 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile

2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile (PubChem CID 144991195) has the molecular formula C28H28F2N6O and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile
PubChem CID144991195
Molecular FormulaC28H28F2N6O
Molecular Weight502.57 g/mol
Exact Mass502.23
IUPAC Name2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile
SMILESCc1cc2nn(C)c(F)c2cc1-n1c(-c2ccc(C#N)c(F)c2)nc(C(=O)N2CCC(C(C)C)C2)c1C
InChIInChI=1S/C28H28F2N6O/c1-15(2)20-8-9-35(14-20)28(37)25-17(4)36(27(32-25)18-6-7-19(13-31)22(29)11-18)24-12-21-23(10-16(24)3)33-34(5)26(21)30/h6-7,10-12,15,20H,8-9,14H2,1-5H3
InChIKeyTULMNKQXNJSLEX-UHFFFAOYSA-N
XLogP5.31
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 138745760
[1-(3-fluoro-2,6-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 140910085
4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 166907720
4-[1-(3-chloro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 135326438
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-chloro-2-methylindazol-5-yl)-5-fluoroimidazol-2-yl]-2-fluorobenzonitrile
CID 118626603
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(2-methylindazol-6-yl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745808
2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile
CID 135326419
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745371
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745506
[(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone
CID 140909850
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745416
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 118642934

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile (CID 144991195) is 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile is Cc1cc2nn(C)c(F)c2cc1-n1c(-c2ccc(C#N)c(F)c2)nc(C(=O)N2CCC(C(C)C)C2)c1C.
What is the InChIKey of 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile?
The InChIKey is TULMNKQXNJSLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O/c1-15(2)20-8-9-35(14-20)28(37)25-17(4)36(27(32-25)18-6-7-19(13-31)22(29)11-18)24-12-21-23(10-16(24)3)33-34(5)26(21)30/h6-7,10-12,15,20H,8-9,14H2,1-5H3.
What are the key properties of 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile?
2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile has a molecular weight of 502.57 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile is sourced from PubChem (CID 144991195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).