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

C25H28F3N7O4S — CID 146012019

IUPAC4-[[1-[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)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)CCC(F)(F)F)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C25H28F3N7O4S/c1-33(2)40(38,39)18-5-3-17(4-6-18)31-22-21-19(8-14-30-23(21)37)35(32-22)24(10-13-29)11-15-34(16-12-24)20(36)7-9-25(26,27)28/h3-6,8,14,21H,7,9-12,15-16H2,1-2H3,(H,31,32)
InChIKeyIFSIBKVKWMNKMN-UHFFFAOYSA-N
MW579.61 g/mol
LogP2.52
Rot. Bonds7

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

4-[[1-[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 146012019) has the molecular formula C25H28F3N7O4S and a molecular weight of 579.61 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID146012019
Molecular FormulaC25H28F3N7O4S
Molecular Weight579.61 g/mol
Exact Mass579.19
IUPAC Name4-[[1-[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)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)CCC(F)(F)F)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C25H28F3N7O4S/c1-33(2)40(38,39)18-5-3-17(4-6-18)31-22-21-19(8-14-30-23(21)37)35(32-22)24(10-13-29)11-15-34(16-12-24)20(36)7-9-25(26,27)28/h3-6,8,14,21H,7,9-12,15-16H2,1-2H3,(H,31,32)
InChIKeyIFSIBKVKWMNKMN-UHFFFAOYSA-N
XLogP2.52
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 52.52
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-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

US9957264, Example 5-9
CID 146011732
US9957264, Example 5-15
CID 146011738
US9957264, Example 5-16
CID 146011739
US9957264, Example 5-17
CID 146011740
US9957264, Example 5-18
CID 146011741
US9957264, Example 5-22
CID 146011745
US9957264, Example 5-24
CID 146011747
US9957264, Example 5-25
CID 146011748
US9957264, Example 5-295
CID 146011976
US9957264, Example 5-296
CID 146011977
US9957264, Example 9-2
CID 146012000
US9957264, Example 9-7
CID 146012005

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 146012019) is 4-[[1-[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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)CCC(F)(F)F)CC3)C3=CC=NC(=O)C32)cc1.
What is the InChIKey of 4-[[1-[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IFSIBKVKWMNKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O4S/c1-33(2)40(38,39)18-5-3-17(4-6-18)31-22-21-19(8-14-30-23(21)37)35(32-22)24(10-13-29)11-15-34(16-12-24)20(36)7-9-25(26,27)28/h3-6,8,14,21H,7,9-12,15-16H2,1-2H3,(H,31,32).
What are the key properties of 4-[[1-[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 579.61 g/mol, XLogP of 2.52, 7 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-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146012019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).