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

C24H21ClFN7O — CID 118626715

IUPAC4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN[C@H]1CCN(C(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1
InChIInChI=1S/C24H21ClFN7O/c1-28-16-7-8-32(12-16)24(34)21-13-33(17-5-6-20-18(10-17)22(25)31(2)30-20)23(29-21)14-3-4-15(11-27)19(26)9-14/h3-6,9-10,13,16,28H,7-8,12H2,1-2H3/t16-/m0/s1
InChIKeyASBQRIMIOFTMEC-INIZCTEOSA-N
MW477.93 g/mol
LogP3.52
Rot. Bonds4

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

4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 118626715) has the molecular formula C24H21ClFN7O and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID118626715
Molecular FormulaC24H21ClFN7O
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Name4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN[C@H]1CCN(C(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1
InChIInChI=1S/C24H21ClFN7O/c1-28-16-7-8-32(12-16)24(34)21-13-33(17-5-6-20-18(10-17)22(25)31(2)30-20)23(29-21)14-3-4-15(11-27)19(26)9-14/h3-6,9-10,13,16,28H,7-8,12H2,1-2H3/t16-/m0/s1
InChIKeyASBQRIMIOFTMEC-INIZCTEOSA-N
XLogP3.52
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]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-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile (CID 118626715) is 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is CN[C@H]1CCN(C(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1.
What is the InChIKey of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is ASBQRIMIOFTMEC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21ClFN7O/c1-28-16-7-8-32(12-16)24(34)21-13-33(17-5-6-20-18(10-17)22(25)31(2)30-20)23(29-21)14-3-4-15(11-27)19(26)9-14/h3-6,9-10,13,16,28H,7-8,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 477.93 g/mol, XLogP of 3.52, 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-methylindazol-5-yl)-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).