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

C26H31N7O4S — CID 146012008

IUPAC4-[[1-[4-(cyanomethyl)-1-(2-cyclopropylacetyl)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)CC4CC4)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C26H31N7O4S/c1-31(2)38(36,37)20-7-5-19(6-8-20)29-24-23-21(9-14-28-25(23)35)33(30-24)26(10-13-27)11-15-32(16-12-26)22(34)17-18-3-4-18/h5-9,14,18,23H,3-4,10-12,15-17H2,1-2H3,(H,29,30)
InChIKeyKIKZYOBAHKOHDT-UHFFFAOYSA-N
MW537.65 g/mol
LogP1.97
Rot. Bonds7

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

4-[[1-[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 146012008) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)-1-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID146012008
Molecular FormulaC26H31N7O4S
Molecular Weight537.65 g/mol
Exact Mass537.22
IUPAC Name4-[[1-[4-(cyanomethyl)-1-(2-cyclopropylacetyl)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)CC4CC4)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C26H31N7O4S/c1-31(2)38(36,37)20-7-5-19(6-8-20)29-24-23-21(9-14-28-25(23)35)33(30-24)26(10-13-27)11-15-32(16-12-26)22(34)17-18-3-4-18/h5-9,14,18,23H,3-4,10-12,15-17H2,1-2H3,(H,29,30)
InChIKeyKIKZYOBAHKOHDT-UHFFFAOYSA-N
XLogP1.97
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 146012008) is 4-[[1-[4-(cyanomethyl)-1-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)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-(2-cyclopropylacetyl)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)CC4CC4)CC3)C3=CC=NC(=O)C32)cc1.
What is the InChIKey of 4-[[1-[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KIKZYOBAHKOHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-31(2)38(36,37)20-7-5-19(6-8-20)29-24-23-21(9-14-28-25(23)35)33(30-24)26(10-13-27)11-15-32(16-12-26)22(34)17-18-3-4-18/h5-9,14,18,23H,3-4,10-12,15-17H2,1-2H3,(H,29,30).
What are the key properties of 4-[[1-[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 537.65 g/mol, XLogP of 1.97, 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-(2-cyclopropylacetyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146012008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).