N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide

C25H31F3N4O4S — CID 155115369

IUPACN-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1c2c(nn1CCC1CC1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H31F3N4O4S/c1-37(34,35)29-15-21-22-20(31-32(21)11-8-16-3-4-16)14-24(30-23(22)33)10-7-17-13-18(5-6-19(17)24)36-12-2-9-25(26,27)28/h5-6,13,16,29H,2-4,7-12,14-15H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyVPMGRIDUYXMGGE-DEOSSOPVSA-N
MW540.61 g/mol
LogP3.58
Rot. Bonds10

About N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide

N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide (PubChem CID 155115369) has the molecular formula C25H31F3N4O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide
PubChem CID155115369
Molecular FormulaC25H31F3N4O4S
Molecular Weight540.61 g/mol
Exact Mass540.20
IUPAC NameN-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1c2c(nn1CCC1CC1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H31F3N4O4S/c1-37(34,35)29-15-21-22-20(31-32(21)11-8-16-3-4-16)14-24(30-23(22)33)10-7-17-13-18(5-6-19(17)24)36-12-2-9-25(26,27)28/h5-6,13,16,29H,2-4,7-12,14-15H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyVPMGRIDUYXMGGE-DEOSSOPVSA-N
XLogP3.58
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide (CID 155115369) is N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1c2c(nn1CCC1CC1)C[C@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide?
The InChIKey is VPMGRIDUYXMGGE-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31F3N4O4S/c1-37(34,35)29-15-21-22-20(31-32(21)11-8-16-3-4-16)14-24(30-23(22)33)10-7-17-13-18(5-6-19(17)24)36-12-2-9-25(26,27)28/h5-6,13,16,29H,2-4,7-12,14-15H2,1H3,(H,30,33)/t24-/m0/s1.
What are the key properties of N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide?
N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide has a molecular weight of 540.61 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]methyl]methanesulfonamide is sourced from PubChem (CID 155115369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).