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

C26H23F3N6O5S — CID 166987878

IUPACN-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-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(CCCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C26H23F3N6O5S/c1-41(38,39)13-21(36)32-23-22-19(34-35(23)20-7-4-15(11-30)12-31-20)10-25(33-24(22)37)8-2-3-16-9-17(5-6-18(16)25)40-14-26(27,28)29/h4-7,9,12H,2-3,8,10,13-14H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChIKeyWEWAWZVSLQOSFU-VWLOTQADSA-N
MW588.57 g/mol
LogP2.58
Rot. Bonds6

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

N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 166987878) has the molecular formula C26H23F3N6O5S and a molecular weight of 588.57 g/mol. Its IUPAC name is N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID166987878
Molecular FormulaC26H23F3N6O5S
Molecular Weight588.57 g/mol
Exact Mass588.14
IUPAC NameN-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-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(CCCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C26H23F3N6O5S/c1-41(38,39)13-21(36)32-23-22-19(34-35(23)20-7-4-15(11-30)12-31-20)10-25(33-24(22)37)8-2-3-16-9-17(5-6-18(16)25)40-14-26(27,28)29/h4-7,9,12H,2-3,8,10,13-14H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChIKeyWEWAWZVSLQOSFU-VWLOTQADSA-N
XLogP2.58
TPSA156.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-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-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 166987878) is N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-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(CCCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is WEWAWZVSLQOSFU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F3N6O5S/c1-41(38,39)13-21(36)32-23-22-19(34-35(23)20-7-4-15(11-30)12-31-20)10-25(33-24(22)37)8-2-3-16-9-17(5-6-18(16)25)40-14-26(27,28)29/h4-7,9,12H,2-3,8,10,13-14H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1.
What are the key properties of N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 588.57 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 166987878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).