4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile

C27H27ClFN7O — CID 138745760

IUPAC4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc4c(Cl)n(C)nc4cc3C)c2C)C1
InChIInChI=1S/C27H27ClFN7O/c1-15-10-22-20(25(28)34(4)33-22)12-23(15)36-16(2)24(27(37)35-9-5-6-19(14-35)31-3)32-26(36)17-7-8-18(13-30)21(29)11-17/h7-8,10-12,19,31H,5-6,9,14H2,1-4H3/t19-/m1/s1
InChIKeySJZSOUHLLLRFKP-LJQANCHMSA-N
MW520.01 g/mol
LogP4.53
Rot. Bonds4

About 4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile

4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 138745760) has the molecular formula C27H27ClFN7O and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID138745760
Molecular FormulaC27H27ClFN7O
Molecular Weight520.01 g/mol
Exact Mass519.19
IUPAC Name4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc4c(Cl)n(C)nc4cc3C)c2C)C1
InChIInChI=1S/C27H27ClFN7O/c1-15-10-22-20(25(28)34(4)33-22)12-23(15)36-16(2)24(27(37)35-9-5-6-19(14-35)31-3)32-26(36)17-7-8-18(13-30)21(29)11-17/h7-8,10-12,19,31H,5-6,9,14H2,1-4H3/t19-/m1/s1
InChIKeySJZSOUHLLLRFKP-LJQANCHMSA-N
XLogP4.53
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 166907720
[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
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
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-chloro-2-methylindazol-5-yl)-5-fluoroimidazol-2-yl]-2-fluorobenzonitrile
CID 118626603
[1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 140910093
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-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 118642934
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745506
[1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 140909848
[1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 140910117
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745416

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 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) is 4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is CN[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc4c(Cl)n(C)nc4cc3C)c2C)C1.
What is the InChIKey of 4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is SJZSOUHLLLRFKP-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27ClFN7O/c1-15-10-22-20(25(28)34(4)33-22)12-23(15)36-16(2)24(27(37)35-9-5-6-19(14-35)31-3)32-26(36)17-7-8-18(13-30)21(29)11-17/h7-8,10-12,19,31H,5-6,9,14H2,1-4H3/t19-/m1/s1.
What are the key properties of 4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 520.01 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 138745760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).