N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide

C20H21ClF3N5O3S — CID 129012455

About N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide

N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 129012455) has the molecular formula C20H21ClF3N5O3S and a molecular weight of 503.93 g/mol. Its IUPAC name is N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 129012455
• Molecular Formula: C20H21ClF3N5O3S
• Molecular Weight: 503.93 g/mol
• Exact Mass: 503.10
• IUPAC Name: N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
• SMILES: Cc1cnc(C(=O)C2CCNC3NNCC32)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C20H21ClF3N5O3S/c1-10-6-16(29-33(31,32)11-2-3-15(21)14(7-11)20(22,23)24)17(26-8-10)18(30)12-4-5-25-19-13(12)9-27-28-19/h2-3,6-8,12-13,19,25,27-29H,4-5,9H2,1H3
• InChIKey: RCAOGRCOSKRXGO-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 112.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.93
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (CID 129012455) is N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(=O)C2CCNC3NNCC32)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is RCAOGRCOSKRXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O3S/c1-10-6-16(29-33(31,32)11-2-3-15(21)14(7-11)20(22,23)24)17(26-8-10)18(30)12-4-5-25-19-13(12)9-27-28-19/h2-3,6-8,12-13,19,25,27-29H,4-5,9H2,1H3.

What are the key properties of N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?

N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 503.93 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 129012455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).