4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile

C27H28FN7O — CID 166907720

IUPAC4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN[C@H]1CCCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3ccc4nn(C)c(C)c4c3)c2C)C1
InChIInChI=1S/C27H28FN7O/c1-16-22-13-21(9-10-24(22)32-33(16)4)35-17(2)25(27(36)34-11-5-6-20(15-34)30-3)31-26(35)18-7-8-19(14-29)23(28)12-18/h7-10,12-13,20,30H,5-6,11,15H2,1-4H3/t20-/m0/s1
InChIKeyGOAPWDGZURFKFT-FQEVSTJZSA-N
MW485.57 g/mol
LogP3.88
Rot. Bonds4

About 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile

4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 166907720) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID166907720
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
SMILESCN[C@H]1CCCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3ccc4nn(C)c(C)c4c3)c2C)C1
InChIInChI=1S/C27H28FN7O/c1-16-22-13-21(9-10-24(22)32-33(16)4)35-17(2)25(27(36)34-11-5-6-20(15-34)30-3)31-26(35)18-7-8-19(14-29)23(28)12-18/h7-10,12-13,20,30H,5-6,11,15H2,1-4H3/t20-/m0/s1
InChIKeyGOAPWDGZURFKFT-FQEVSTJZSA-N
XLogP3.88
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile (CID 166907720) is 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is CN[C@H]1CCCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3ccc4nn(C)c(C)c4c3)c2C)C1.
What is the InChIKey of 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is GOAPWDGZURFKFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-16-22-13-21(9-10-24(22)32-33(16)4)35-17(2)25(27(36)34-11-5-6-20(15-34)30-3)31-26(35)18-7-8-19(14-29)23(28)12-18/h7-10,12-13,20,30H,5-6,11,15H2,1-4H3/t20-/m0/s1.
What are the key properties of 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile?
4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 485.57 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166907720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).