(4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

C25H25F3N6O6S — CID 146606956

IUPAC(4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1ccc(-n2nc3c(c2C(=O)NCCS(N)(=O)=O)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C25H25F3N6O6S/c1-14-2-5-19(31-12-14)34-21(23(36)30-7-9-41(29,37)38)20-17(33-34)11-24(32-22(20)35)6-8-39-18-10-15(3-4-16(18)24)40-13-25(26,27)28/h2-5,10,12H,6-9,11,13H2,1H3,(H,30,36)(H,32,35)(H2,29,37,38)/t24-/m0/s1
InChIKeySJWZOKLLRWQZOV-DEOSSOPVSA-N
MW594.57 g/mol
LogP1.50
Rot. Bonds7

About (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

(4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606956) has the molecular formula C25H25F3N6O6S and a molecular weight of 594.57 g/mol. Its IUPAC name is (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146606956
Molecular FormulaC25H25F3N6O6S
Molecular Weight594.57 g/mol
Exact Mass594.15
IUPAC Name(4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1ccc(-n2nc3c(c2C(=O)NCCS(N)(=O)=O)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C25H25F3N6O6S/c1-14-2-5-19(31-12-14)34-21(23(36)30-7-9-41(29,37)38)20-17(33-34)11-24(32-22(20)35)6-8-39-18-10-15(3-4-16(18)24)40-13-25(26,27)28/h2-5,10,12H,6-9,11,13H2,1H3,(H,30,36)(H,32,35)(H2,29,37,38)/t24-/m0/s1
InChIKeySJWZOKLLRWQZOV-DEOSSOPVSA-N
XLogP1.50
TPSA167.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The IUPAC name of (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606956) is (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.
What is the SMILES notation for (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The canonical SMILES for (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is Cc1ccc(-n2nc3c(c2C(=O)NCCS(N)(=O)=O)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1.
What is the InChIKey of (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is SJWZOKLLRWQZOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25F3N6O6S/c1-14-2-5-19(31-12-14)34-21(23(36)30-7-9-41(29,37)38)20-17(33-34)11-24(32-22(20)35)6-8-39-18-10-15(3-4-16(18)24)40-13-25(26,27)28/h2-5,10,12H,6-9,11,13H2,1H3,(H,30,36)(H,32,35)(H2,29,37,38)/t24-/m0/s1.
What are the key properties of (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 594.57 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2'-(5-methyl-2-pyridinyl)-4'-oxo-N-(2-sulfamoylethyl)-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 146606956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).