4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide

C24H26F3N7O4S — CID 146012000

IUPAC4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)CC(F)(F)F)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C24H26F3N7O4S/c1-32(2)39(37,38)17-5-3-16(4-6-17)30-21-20-18(7-12-29-22(20)36)34(31-21)23(8-11-28)9-13-33(14-10-23)19(35)15-24(25,26)27/h3-7,12,20H,8-10,13-15H2,1-2H3,(H,30,31)
InChIKeyIHPOKRYYEZJYDT-UHFFFAOYSA-N
MW565.58 g/mol
LogP2.13
Rot. Bonds6

About 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 146012000) has the molecular formula C24H26F3N7O4S and a molecular weight of 565.58 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID146012000
Molecular FormulaC24H26F3N7O4S
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC Name4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)CC(F)(F)F)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C24H26F3N7O4S/c1-32(2)39(37,38)17-5-3-16(4-6-17)30-21-20-18(7-12-29-22(20)36)34(31-21)23(8-11-28)9-13-33(14-10-23)19(35)15-24(25,26)27/h3-7,12,20H,8-10,13-15H2,1-2H3,(H,30,31)
InChIKeyIHPOKRYYEZJYDT-UHFFFAOYSA-N
XLogP2.13
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide 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-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 146012000) is 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)CC(F)(F)F)CC3)C3=CC=NC(=O)C32)cc1.
What is the InChIKey of 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IHPOKRYYEZJYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O4S/c1-32(2)39(37,38)17-5-3-16(4-6-17)30-21-20-18(7-12-29-22(20)36)34(31-21)23(8-11-28)9-13-33(14-10-23)19(35)15-24(25,26)27/h3-7,12,20H,8-10,13-15H2,1-2H3,(H,30,31).
What are the key properties of 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 565.58 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146012000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).