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

C25H23ClFN7O — CID 118626637

IUPAC4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN(C)[C@H]1CCN(C(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1
InChIInChI=1S/C25H23ClFN7O/c1-31(2)18-8-9-33(13-18)25(35)22-14-34(17-6-7-21-19(11-17)23(26)32(3)30-21)24(29-22)15-4-5-16(12-28)20(27)10-15/h4-7,10-11,14,18H,8-9,13H2,1-3H3/t18-/m0/s1
InChIKeyXWXZHWWRZFUHDP-SFHVURJKSA-N
MW491.96 g/mol
LogP3.87
Rot. Bonds4

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

4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 118626637) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID118626637
Molecular FormulaC25H23ClFN7O
Molecular Weight491.96 g/mol
Exact Mass491.16
IUPAC Name4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN(C)[C@H]1CCN(C(=O)c2cn(-c3ccc4nn(C)c(Cl)c4c3)c(-c3ccc(C#N)c(F)c3)n2)C1
InChIInChI=1S/C25H23ClFN7O/c1-31(2)18-8-9-33(13-18)25(35)22-14-34(17-6-7-21-19(11-17)23(26)32(3)30-21)24(29-22)15-4-5-16(12-28)20(27)10-15/h4-7,10-11,14,18H,8-9,13H2,1-3H3/t18-/m0/s1
InChIKeyXWXZHWWRZFUHDP-SFHVURJKSA-N
XLogP3.87
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile (CID 118626637) is 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)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-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is CN(C)[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-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is XWXZHWWRZFUHDP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c1-31(2)18-8-9-33(13-18)25(35)22-14-34(17-6-7-21-19(11-17)23(26)32(3)30-21)24(29-22)15-4-5-16(12-28)20(27)10-15/h4-7,10-11,14,18H,8-9,13H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
4-[1-(3-chloro-2-methylindazol-5-yl)-4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 491.96 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 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-(dimethylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).