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

C25H21F3N6O5S — CID 155115460

IUPACN-[(3S)-2'-(5-cyano-2-pyridinyl)-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(nn1-c1ccc(C#N)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H21F3N6O5S/c1-40(37,38)12-20(35)31-22-21-18(33-34(22)19-5-2-14(10-29)11-30-19)9-24(32-23(21)36)7-6-15-8-16(3-4-17(15)24)39-13-25(26,27)28/h2-5,8,11H,6-7,9,12-13H2,1H3,(H,31,35)(H,32,36)/t24-/m0/s1
InChIKeyBXFPSVMWPYTPNT-DEOSSOPVSA-N
MW574.54 g/mol
LogP2.19
Rot. Bonds6

About N-[(3S)-2'-(5-cyano-2-pyridinyl)-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'-(5-cyano-2-pyridinyl)-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 155115460) has the molecular formula C25H21F3N6O5S and a molecular weight of 574.54 g/mol. Its IUPAC name is N-[(3S)-2'-(5-cyano-2-pyridinyl)-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'-(5-cyano-2-pyridinyl)-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 CID155115460
Molecular FormulaC25H21F3N6O5S
Molecular Weight574.54 g/mol
Exact Mass574.12
IUPAC NameN-[(3S)-2'-(5-cyano-2-pyridinyl)-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(nn1-c1ccc(C#N)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C25H21F3N6O5S/c1-40(37,38)12-20(35)31-22-21-18(33-34(22)19-5-2-14(10-29)11-30-19)9-24(32-23(21)36)7-6-15-8-16(3-4-17(15)24)39-13-25(26,27)28/h2-5,8,11H,6-7,9,12-13H2,1H3,(H,31,35)(H,32,36)/t24-/m0/s1
InChIKeyBXFPSVMWPYTPNT-DEOSSOPVSA-N
XLogP2.19
TPSA156.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(3S)-2'-(5-cyano-2-pyridinyl)-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

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Related Compounds

N-[(4R)-5,7-difluoro-2'-(5-methyl-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 153266620
US11198695, Example II-296
CID 146606910
US11198695, Example II-202
CID 146607149
US11198695, Example II-294
CID 146608240
US11198695, Example II-297
CID 146608280
US11198695, Example I-77
CID 155115375
US11198695, Example II-261
CID 155115812
US11198695, Example II-291
CID 155115842
US11198695, Example II-277
CID 155115995
US11198695, Example II-295
CID 155116008
US11198695, Example II-281
CID 155116009
US11198695, Example II-290
CID 155116022

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-(5-cyano-2-pyridinyl)-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'-(5-cyano-2-pyridinyl)-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 155115460) is N-[(3S)-2'-(5-cyano-2-pyridinyl)-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'-(5-cyano-2-pyridinyl)-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'-(5-cyano-2-pyridinyl)-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(nn1-c1ccc(C#N)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(3S)-2'-(5-cyano-2-pyridinyl)-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 BXFPSVMWPYTPNT-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21F3N6O5S/c1-40(37,38)12-20(35)31-22-21-18(33-34(22)19-5-2-14(10-29)11-30-19)9-24(32-23(21)36)7-6-15-8-16(3-4-17(15)24)39-13-25(26,27)28/h2-5,8,11H,6-7,9,12-13H2,1H3,(H,31,35)(H,32,36)/t24-/m0/s1.
What are the key properties of N-[(3S)-2'-(5-cyano-2-pyridinyl)-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'-(5-cyano-2-pyridinyl)-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 574.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-(5-cyano-2-pyridinyl)-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 155115460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).