N-[(3R)-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]-2-methylsulfonylacetamide

C26H31F3N4O5S — CID 146606833

IUPACN-[(3R)-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]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCC1CC1)C[C@@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C26H31F3N4O5S/c1-39(36,37)15-21(34)30-23-22-20(32-33(23)11-8-16-3-4-16)14-25(31-24(22)35)10-7-17-13-18(5-6-19(17)25)38-12-2-9-26(27,28)29/h5-6,13,16H,2-4,7-12,14-15H2,1H3,(H,30,34)(H,31,35)/t25-/m1/s1
InChIKeyWRXHQOFMMNQBFF-RUZDIDTESA-N
MW568.62 g/mol
LogP3.52
Rot. Bonds10

About N-[(3R)-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]-2-methylsulfonylacetamide

N-[(3R)-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]-2-methylsulfonylacetamide (PubChem CID 146606833) has the molecular formula C26H31F3N4O5S and a molecular weight of 568.62 g/mol. Its IUPAC name is N-[(3R)-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]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3R)-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]-2-methylsulfonylacetamide
PubChem CID146606833
Molecular FormulaC26H31F3N4O5S
Molecular Weight568.62 g/mol
Exact Mass568.20
IUPAC NameN-[(3R)-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]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCC1CC1)C[C@@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C26H31F3N4O5S/c1-39(36,37)15-21(34)30-23-22-20(32-33(23)11-8-16-3-4-16)14-25(31-24(22)35)10-7-17-13-18(5-6-19(17)25)38-12-2-9-26(27,28)29/h5-6,13,16H,2-4,7-12,14-15H2,1H3,(H,30,34)(H,31,35)/t25-/m1/s1
InChIKeyWRXHQOFMMNQBFF-RUZDIDTESA-N
XLogP3.52
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3R)-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]-2-methylsulfonylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-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]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3R)-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]-2-methylsulfonylacetamide (CID 146606833) is N-[(3R)-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]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(3R)-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]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3R)-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]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCC1CC1)C[C@@]1(CCc3cc(OCCCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(3R)-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]-2-methylsulfonylacetamide?
The InChIKey is WRXHQOFMMNQBFF-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31F3N4O5S/c1-39(36,37)15-21(34)30-23-22-20(32-33(23)11-8-16-3-4-16)14-25(31-24(22)35)10-7-17-13-18(5-6-19(17)25)38-12-2-9-26(27,28)29/h5-6,13,16H,2-4,7-12,14-15H2,1H3,(H,30,34)(H,31,35)/t25-/m1/s1.
What are the key properties of N-[(3R)-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]-2-methylsulfonylacetamide?
N-[(3R)-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]-2-methylsulfonylacetamide has a molecular weight of 568.62 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-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]-2-methylsulfonylacetamide is sourced from PubChem (CID 146606833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).