4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile

C26H26FN7O — CID 118642942

IUPAC4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C26H26FN7O/c1-16-24(26(35)33-10-9-21(15-33)31(2)3)29-25(17-5-6-18(13-28)22(27)12-17)34(16)20-7-8-23-19(11-20)14-32(4)30-23/h5-8,11-12,14,21H,9-10,15H2,1-4H3/t21-/m0/s1
InChIKeyJGLUMEJYVBYXSD-NRFANRHFSA-N
MW471.54 g/mol
LogP3.52
Rot. Bonds4

About 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 118642942) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID118642942
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C26H26FN7O/c1-16-24(26(35)33-10-9-21(15-33)31(2)3)29-25(17-5-6-18(13-28)22(27)12-17)34(16)20-7-8-23-19(11-20)14-32(4)30-23/h5-8,11-12,14,21H,9-10,15H2,1-4H3/t21-/m0/s1
InChIKeyJGLUMEJYVBYXSD-NRFANRHFSA-N
XLogP3.52
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile (CID 118642942) is 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile is Cc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)cc2c1.
What is the InChIKey of 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is JGLUMEJYVBYXSD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-16-24(26(35)33-10-9-21(15-33)31(2)3)29-25(17-5-6-18(13-28)22(27)12-17)34(16)20-7-8-23-19(11-20)14-32(4)30-23/h5-8,11-12,14,21H,9-10,15H2,1-4H3/t21-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 471.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118642942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).