N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

C25H22F4N4O6S — CID 164755242

IUPACN-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c(-c2ccc(F)cc2)nn2c1C(=O)N[C@]1(CCOc3cc(OCC(F)(F)F)ccc31)C2
InChIInChI=1S/C25H22F4N4O6S/c1-40(36,37)11-19(34)30-21-20(14-2-4-15(26)5-3-14)32-33-12-24(31-23(35)22(21)33)8-9-38-18-10-16(6-7-17(18)24)39-13-25(27,28)29/h2-7,10H,8-9,11-13H2,1H3,(H,30,34)(H,31,35)/t24-/m1/s1
InChIKeyNLIRTNDIWLISTL-XMMPIXPASA-N
MW582.53 g/mol
LogP3.03
Rot. Bonds6

About N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 164755242) has the molecular formula C25H22F4N4O6S and a molecular weight of 582.53 g/mol. Its IUPAC name is N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID164755242
Molecular FormulaC25H22F4N4O6S
Molecular Weight582.53 g/mol
Exact Mass582.12
IUPAC NameN-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c(-c2ccc(F)cc2)nn2c1C(=O)N[C@]1(CCOc3cc(OCC(F)(F)F)ccc31)C2
InChIInChI=1S/C25H22F4N4O6S/c1-40(36,37)11-19(34)30-21-20(14-2-4-15(26)5-3-14)32-33-12-24(31-23(35)22(21)33)8-9-38-18-10-16(6-7-17(18)24)39-13-25(27,28)29/h2-7,10H,8-9,11-13H2,1H3,(H,30,34)(H,31,35)/t24-/m1/s1
InChIKeyNLIRTNDIWLISTL-XMMPIXPASA-N
XLogP3.03
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (CID 164755242) is N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c(-c2ccc(F)cc2)nn2c1C(=O)N[C@]1(CCOc3cc(OCC(F)(F)F)ccc31)C2.
What is the InChIKey of N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is NLIRTNDIWLISTL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22F4N4O6S/c1-40(36,37)11-19(34)30-21-20(14-2-4-15(26)5-3-14)32-33-12-24(31-23(35)22(21)33)8-9-38-18-10-16(6-7-17(18)24)39-13-25(27,28)29/h2-7,10H,8-9,11-13H2,1H3,(H,30,34)(H,31,35)/t24-/m1/s1.
What are the key properties of N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 582.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2'-(4-fluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 164755242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).