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

C24H26F4N4O5S — CID 146607160

IUPACN-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-4'-oxo-6-(2,2,2-trifluoroethoxy)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(CCc3c1ccc(OCC(F)(F)F)c3F)NC2=O
InChIInChI=1S/C24H26F4N4O5S/c1-38(35,36)11-18(33)29-21-19-16(31-32(21)9-7-13-2-3-13)10-23(30-22(19)34)8-6-14-15(23)4-5-17(20(14)25)37-12-24(26,27)28/h4-5,13H,2-3,6-12H2,1H3,(H,29,33)(H,30,34)/t23-/m0/s1
InChIKeyIUOYWPOTBSDJHH-QHCPKHFHSA-N
MW558.55 g/mol
LogP2.87
Rot. Bonds8

About N-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-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'-(2-cyclopropylethyl)-7-fluoro-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 146607160) has the molecular formula C24H26F4N4O5S and a molecular weight of 558.55 g/mol. Its IUPAC name is N-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-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'-(2-cyclopropylethyl)-7-fluoro-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 CID146607160
Molecular FormulaC24H26F4N4O5S
Molecular Weight558.55 g/mol
Exact Mass558.16
IUPAC NameN-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-4'-oxo-6-(2,2,2-trifluoroethoxy)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(CCc3c1ccc(OCC(F)(F)F)c3F)NC2=O
InChIInChI=1S/C24H26F4N4O5S/c1-38(35,36)11-18(33)29-21-19-16(31-32(21)9-7-13-2-3-13)10-23(30-22(19)34)8-6-14-15(23)4-5-17(20(14)25)37-12-24(26,27)28/h4-5,13H,2-3,6-12H2,1H3,(H,29,33)(H,30,34)/t23-/m0/s1
InChIKeyIUOYWPOTBSDJHH-QHCPKHFHSA-N
XLogP2.87
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-2'-(2-cyclopropylethyl)-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 163935597
2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
CID 155115643
N-[(3S)-2'-(2-ethoxyethyl)-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 155115398
N-[(3R)-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'-yl]-2-methylsulfonylacetamide
CID 155115945
N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 146607351
N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-4-methylthiadiazole-5-carboxamide
CID 155115395
N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 163770531
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]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 155115554
N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide
CID 155115823
N-[(3R)-2'-(4-methoxyphenyl)-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 155115400
N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide
CID 174257383
N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide
CID 155115766

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-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'-(2-cyclopropylethyl)-7-fluoro-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 146607160) is N-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-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'-(2-cyclopropylethyl)-7-fluoro-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'-(2-cyclopropylethyl)-7-fluoro-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 CS(=O)(=O)CC(=O)Nc1c2c(nn1CCC1CC1)C[C@]1(CCc3c1ccc(OCC(F)(F)F)c3F)NC2=O.
What is the InChIKey of N-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-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 IUOYWPOTBSDJHH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26F4N4O5S/c1-38(35,36)11-18(33)29-21-19-16(31-32(21)9-7-13-2-3-13)10-23(30-22(19)34)8-6-14-15(23)4-5-17(20(14)25)37-12-24(26,27)28/h4-5,13H,2-3,6-12H2,1H3,(H,29,33)(H,30,34)/t23-/m0/s1.
What are the key properties of N-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-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'-(2-cyclopropylethyl)-7-fluoro-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 558.55 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-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 146607160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).