(3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

C23H26F5N5O6S — CID 146608257

IUPAC(3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESNS(=O)(=O)CCNC(=O)c1c2c(nn1CCCOC(F)F)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C23H26F5N5O6S/c24-21(25)38-8-1-7-33-18(20(35)30-6-9-40(29,36)37)17-16(32-33)11-22(31-19(17)34)5-4-13-10-14(2-3-15(13)22)39-12-23(26,27)28/h2-3,10,21H,1,4-9,11-12H2,(H,30,35)(H,31,34)(H2,29,36,37)/t22-/m0/s1
InChIKeyFKANKPJNTCEXJN-QFIPXVFZSA-N
MW595.55 g/mol
LogP1.60
Rot. Bonds11

About (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

(3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146608257) has the molecular formula C23H26F5N5O6S and a molecular weight of 595.55 g/mol. Its IUPAC name is (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146608257
Molecular FormulaC23H26F5N5O6S
Molecular Weight595.55 g/mol
Exact Mass595.15
IUPAC Name(3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESNS(=O)(=O)CCNC(=O)c1c2c(nn1CCCOC(F)F)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C23H26F5N5O6S/c24-21(25)38-8-1-7-33-18(20(35)30-6-9-40(29,36)37)17-16(32-33)11-22(31-19(17)34)5-4-13-10-14(2-3-15(13)22)39-12-23(26,27)28/h2-3,10,21H,1,4-9,11-12H2,(H,30,35)(H,31,34)(H2,29,36,37)/t22-/m0/s1
InChIKeyFKANKPJNTCEXJN-QFIPXVFZSA-N
XLogP1.60
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.55
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The IUPAC name of (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146608257) is (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.
What is the SMILES notation for (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The canonical SMILES for (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is NS(=O)(=O)CCNC(=O)c1c2c(nn1CCCOC(F)F)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is FKANKPJNTCEXJN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26F5N5O6S/c24-21(25)38-8-1-7-33-18(20(35)30-6-9-40(29,36)37)17-16(32-33)11-22(31-19(17)34)5-4-13-10-14(2-3-15(13)22)39-12-23(26,27)28/h2-3,10,21H,1,4-9,11-12H2,(H,30,35)(H,31,34)(H2,29,36,37)/t22-/m0/s1.
What are the key properties of (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 595.55 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-N-(2-sulfamoylethyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 146608257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).