cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C23H25F3N6O — CID 138403544

About cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403544) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• PubChem CID: 138403544
• Molecular Formula: C23H25F3N6O
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.20
• IUPAC Name: cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• SMILES: CN(C)C(c1ccc(/N=C2\NN([C@H]3CCCC[C@@H]3C#N)C3=CC=NC(=O)C32)cc1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N6O/c1-31(2)20(23(24,25)26)14-7-9-16(10-8-14)29-21-19-18(11-12-28-22(19)33)32(30-21)17-6-4-3-5-15(17)13-27/h7-12,15,17,19-20H,3-6H2,1-2H3,(H,29,30)/t15-,17+,19?,20?/m1/s1
• InChIKey: RMRGENQJKJHCLS-CAJUJLTQSA-N
• XLogP: 3.90
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403544) is cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is CN(C)C(c1ccc(/N=C2\NN([C@H]3CCCC[C@@H]3C#N)C3=CC=NC(=O)C32)cc1)C(F)(F)F.

What is the InChIKey of cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is RMRGENQJKJHCLS-CAJUJLTQSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-31(2)20(23(24,25)26)14-7-9-16(10-8-14)29-21-19-18(11-12-28-22(19)33)32(30-21)17-6-4-3-5-15(17)13-27/h7-12,15,17,19-20H,3-6H2,1-2H3,(H,29,30)/t15-,17+,19?,20?/m1/s1.

What are the key properties of cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 458.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).