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

C22H26FN7O3S — CID 146011976

IUPAC4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCNCC3)C3=CC=NC(=O)C32)cc1F
InChIInChI=1S/C22H26FN7O3S/c1-14(2)29-34(32,33)18-4-3-15(13-16(18)23)27-20-19-17(5-10-26-21(19)31)30(28-20)22(6-9-24)7-11-25-12-8-22/h3-5,10,13-14,19,25,29H,6-8,11-12H2,1-2H3,(H,27,28)
InChIKeyOTTLIEHXZFUAMW-UHFFFAOYSA-N
MW487.56 g/mol
LogP1.51
Rot. Bonds6

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

4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 146011976) has the molecular formula C22H26FN7O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID146011976
Molecular FormulaC22H26FN7O3S
Molecular Weight487.56 g/mol
Exact Mass487.18
IUPAC Name4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCNCC3)C3=CC=NC(=O)C32)cc1F
InChIInChI=1S/C22H26FN7O3S/c1-14(2)29-34(32,33)18-4-3-15(13-16(18)23)27-20-19-17(5-10-26-21(19)31)30(28-20)22(6-9-24)7-11-25-12-8-22/h3-5,10,13-14,19,25,29H,6-8,11-12H2,1-2H3,(H,27,28)
InChIKeyOTTLIEHXZFUAMW-UHFFFAOYSA-N
XLogP1.51
TPSA139.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.51
H-Bond Donors ≤ 53
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)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide (CID 146011976) is 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCNCC3)C3=CC=NC(=O)C32)cc1F.
What is the InChIKey of 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is OTTLIEHXZFUAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O3S/c1-14(2)29-34(32,33)18-4-3-15(13-16(18)23)27-20-19-17(5-10-26-21(19)31)30(28-20)22(6-9-24)7-11-25-12-8-22/h3-5,10,13-14,19,25,29H,6-8,11-12H2,1-2H3,(H,27,28).
What are the key properties of 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 487.56 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-2-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 146011976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).