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

C26H29F2N7O4S — CID 146012005

IUPAC4-[[1-[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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)C4CC(F)(F)C4)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C26H29F2N7O4S/c1-33(2)40(38,39)19-5-3-18(4-6-19)31-22-21-20(7-12-30-23(21)36)35(32-22)25(8-11-29)9-13-34(14-10-25)24(37)17-15-26(27,28)16-17/h3-7,12,17,21H,8-10,13-16H2,1-2H3,(H,31,32)
InChIKeyBDGMSDGQOWVTPF-UHFFFAOYSA-N
MW573.63 g/mol
LogP2.22
Rot. Bonds6

About 4-[[1-[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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-difluorocyclobutanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 146012005) has the molecular formula C26H29F2N7O4S and a molecular weight of 573.63 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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-difluorocyclobutanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID146012005
Molecular FormulaC26H29F2N7O4S
Molecular Weight573.63 g/mol
Exact Mass573.20
IUPAC Name4-[[1-[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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)C4CC(F)(F)C4)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C26H29F2N7O4S/c1-33(2)40(38,39)19-5-3-18(4-6-19)31-22-21-20(7-12-30-23(21)36)35(32-22)25(8-11-29)9-13-34(14-10-25)24(37)17-15-26(27,28)16-17/h3-7,12,17,21H,8-10,13-16H2,1-2H3,(H,31,32)
InChIKeyBDGMSDGQOWVTPF-UHFFFAOYSA-N
XLogP2.22
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 52.22
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-difluorocyclobutanecarbonyl)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 5-15
CID 146011738
US9957264, Example 5-16
CID 146011739
US9957264, Example 5-17
CID 146011740
US9957264, Example 5-18
CID 146011741
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 9-21
CID 146012019
US9957264, Example 11-8
CID 146012037
US9957264, Example 5-7
CID 146011730

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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-difluorocyclobutanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 146012005) is 4-[[1-[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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-difluorocyclobutanecarbonyl)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-difluorocyclobutanecarbonyl)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)C4CC(F)(F)C4)CC3)C3=CC=NC(=O)C32)cc1.
What is the InChIKey of 4-[[1-[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BDGMSDGQOWVTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O4S/c1-33(2)40(38,39)19-5-3-18(4-6-19)31-22-21-20(7-12-30-23(21)36)35(32-22)25(8-11-29)9-13-34(14-10-25)24(37)17-15-26(27,28)16-17/h3-7,12,17,21H,8-10,13-16H2,1-2H3,(H,31,32).
What are the key properties of 4-[[1-[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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-difluorocyclobutanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 573.63 g/mol, XLogP of 2.22, 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-difluorocyclobutanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146012005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).