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

C24H25F5N4O6S — CID 146607427

IUPAC(3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESO=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCCOC(F)F)c(C(=O)NS(=O)(=O)C3CC3)c21
InChIInChI=1S/C24H25F5N4O6S/c25-22(26)38-9-1-8-33-19(21(35)32-40(36,37)15-3-4-15)18-17(31-33)11-23(30-20(18)34)7-6-13-10-14(2-5-16(13)23)39-12-24(27,28)29/h2,5,10,15,22H,1,3-4,6-9,11-12H2,(H,30,34)(H,32,35)/t23-/m0/s1
InChIKeyXWAKACGWGWVUQQ-QHCPKHFHSA-N
MW592.54 g/mol
LogP2.80
Rot. Bonds10

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

(3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146607427) has the molecular formula C24H25F5N4O6S and a molecular weight of 592.54 g/mol. Its IUPAC name is (3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-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)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146607427
Molecular FormulaC24H25F5N4O6S
Molecular Weight592.54 g/mol
Exact Mass592.14
IUPAC Name(3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESO=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCCOC(F)F)c(C(=O)NS(=O)(=O)C3CC3)c21
InChIInChI=1S/C24H25F5N4O6S/c25-22(26)38-9-1-8-33-19(21(35)32-40(36,37)15-3-4-15)18-17(31-33)11-23(30-20(18)34)7-6-13-10-14(2-5-16(13)23)39-12-24(27,28)29/h2,5,10,15,22H,1,3-4,6-9,11-12H2,(H,30,34)(H,32,35)/t23-/m0/s1
InChIKeyXWAKACGWGWVUQQ-QHCPKHFHSA-N
XLogP2.80
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-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)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146607427) is (3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-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)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-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)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is O=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCCOC(F)F)c(C(=O)NS(=O)(=O)C3CC3)c21.
What is the InChIKey of (3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is XWAKACGWGWVUQQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25F5N4O6S/c25-22(26)38-9-1-8-33-19(21(35)32-40(36,37)15-3-4-15)18-17(31-33)11-23(30-20(18)34)7-6-13-10-14(2-5-16(13)23)39-12-24(27,28)29/h2,5,10,15,22H,1,3-4,6-9,11-12H2,(H,30,34)(H,32,35)/t23-/m0/s1.
What are the key properties of (3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-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 592.54 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropylsulfonyl-2'-[3-(difluoromethoxy)propyl]-4'-oxo-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 146607427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).