2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile

C25H23F2N7O — CID 135326422

IUPAC2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile
SMILESCN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc4cn(C)nc4cc3F)c2C)C1
InChIInChI=1S/C25H23F2N7O/c1-14-23(25(35)33-7-6-18(13-33)29-2)30-24(15-4-5-16(11-28)19(26)8-15)34(14)22-9-17-12-32(3)31-21(17)10-20(22)27/h4-5,8-10,12,18,29H,6-7,13H2,1-3H3/t18-/m0/s1
InChIKeyQMDAIIMJWJRYTE-SFHVURJKSA-N
MW475.50 g/mol
LogP3.32
Rot. Bonds4

About 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile

2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile (PubChem CID 135326422) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile
PubChem CID135326422
Molecular FormulaC25H23F2N7O
Molecular Weight475.50 g/mol
Exact Mass475.19
IUPAC Name2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile
SMILESCN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc4cn(C)nc4cc3F)c2C)C1
InChIInChI=1S/C25H23F2N7O/c1-14-23(25(35)33-7-6-18(13-33)29-2)30-24(15-4-5-16(11-28)19(26)8-15)34(14)22-9-17-12-32(3)31-21(17)10-20(22)27/h4-5,8-10,12,18,29H,6-7,13H2,1-3H3/t18-/m0/s1
InChIKeyQMDAIIMJWJRYTE-SFHVURJKSA-N
XLogP3.32
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile (CID 135326422) is 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile is CN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc4cn(C)nc4cc3F)c2C)C1.
What is the InChIKey of 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile?
The InChIKey is QMDAIIMJWJRYTE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-14-23(25(35)33-7-6-18(13-33)29-2)30-24(15-4-5-16(11-28)19(26)8-15)34(14)22-9-17-12-32(3)31-21(17)10-20(22)27/h4-5,8-10,12,18,29H,6-7,13H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile?
2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile has a molecular weight of 475.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(6-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile is sourced from PubChem (CID 135326422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).