N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

C25H29F3N4O6S — CID 146606882

IUPACN-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCCOC1CC(n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)C1
InChIInChI=1S/C25H29F3N4O6S/c1-3-37-17-9-15(10-17)32-22(29-20(33)12-39(2,35)36)21-19(31-32)11-24(30-23(21)34)7-6-14-8-16(4-5-18(14)24)38-13-25(26,27)28/h4-5,8,15,17H,3,6-7,9-13H2,1-2H3,(H,29,33)(H,30,34)/t15?,17?,24-/m0/s1
InChIKeyDOJLMACVUKJNAI-NZPMRTKLSA-N
MW570.59 g/mol
LogP2.67
Rot. Bonds8

About N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 146606882) has the molecular formula C25H29F3N4O6S and a molecular weight of 570.59 g/mol. Its IUPAC name is N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID146606882
Molecular FormulaC25H29F3N4O6S
Molecular Weight570.59 g/mol
Exact Mass570.18
IUPAC NameN-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCCOC1CC(n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)C1
InChIInChI=1S/C25H29F3N4O6S/c1-3-37-17-9-15(10-17)32-22(29-20(33)12-39(2,35)36)21-19(31-32)11-24(30-23(21)34)7-6-14-8-16(4-5-18(14)24)38-13-25(26,27)28/h4-5,8,15,17H,3,6-7,9-13H2,1-2H3,(H,29,33)(H,30,34)/t15?,17?,24-/m0/s1
InChIKeyDOJLMACVUKJNAI-NZPMRTKLSA-N
XLogP2.67
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 146606882) is N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is CCOC1CC(n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)C1.
What is the InChIKey of N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is DOJLMACVUKJNAI-NZPMRTKLSA-N. The full InChI is InChI=1S/C25H29F3N4O6S/c1-3-37-17-9-15(10-17)32-22(29-20(33)12-39(2,35)36)21-19(31-32)11-24(30-23(21)34)7-6-14-8-16(4-5-18(14)24)38-13-25(26,27)28/h4-5,8,15,17H,3,6-7,9-13H2,1-2H3,(H,29,33)(H,30,34)/t15?,17?,24-/m0/s1.
What are the key properties of N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 570.59 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-(3-ethoxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 146606882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).