2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile

C26H26FN7O — CID 118626613

IUPAC2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile
SMILESCN[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3ccc4nn(C)cc4c3)c2C)C1
InChIInChI=1S/C26H26FN7O/c1-16-24(26(35)33-10-4-5-20(15-33)29-2)30-25(17-6-7-18(13-28)22(27)12-17)34(16)21-8-9-23-19(11-21)14-32(3)31-23/h6-9,11-12,14,20,29H,4-5,10,15H2,1-3H3/t20-/m1/s1
InChIKeyCMZOTNFWSUMMOL-HXUWFJFHSA-N
MW471.54 g/mol
LogP3.57
Rot. Bonds4

About 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile

2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile (PubChem CID 118626613) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile
PubChem CID118626613
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile
SMILESCN[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3ccc4nn(C)cc4c3)c2C)C1
InChIInChI=1S/C26H26FN7O/c1-16-24(26(35)33-10-4-5-20(15-33)29-2)30-25(17-6-7-18(13-28)22(27)12-17)34(16)21-8-9-23-19(11-21)14-32(3)31-23/h6-9,11-12,14,20,29H,4-5,10,15H2,1-3H3/t20-/m1/s1
InChIKeyCMZOTNFWSUMMOL-HXUWFJFHSA-N
XLogP3.57
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile (CID 118626613) is 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile is CN[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3ccc4nn(C)cc4c3)c2C)C1.
What is the InChIKey of 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile?
The InChIKey is CMZOTNFWSUMMOL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-16-24(26(35)33-10-4-5-20(15-33)29-2)30-25(17-6-7-18(13-28)22(27)12-17)34(16)21-8-9-23-19(11-21)14-32(3)31-23/h6-9,11-12,14,20,29H,4-5,10,15H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile?
2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile has a molecular weight of 471.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1-(2-methylindazol-5-yl)imidazol-2-yl]benzonitrile is sourced from PubChem (CID 118626613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).