N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

C25H24F2N4O6S — CID 164755200

IUPACN-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
SMILESCCOc1ccc2c(c1)OCC[C@@]21Cn2nc(-c3ccc(F)c(F)c3)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1
InChIInChI=1S/C25H24F2N4O6S/c1-3-36-15-5-6-16-19(11-15)37-9-8-25(16)13-31-23(24(33)29-25)22(28-20(32)12-38(2,34)35)21(30-31)14-4-7-17(26)18(27)10-14/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,28,32)(H,29,33)/t25-/m1/s1
InChIKeySSCNTATZAMOHNC-RUZDIDTESA-N
MW546.55 g/mol
LogP2.63
Rot. Bonds6

About N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 164755200) has the molecular formula C25H24F2N4O6S and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID164755200
Molecular FormulaC25H24F2N4O6S
Molecular Weight546.55 g/mol
Exact Mass546.14
IUPAC NameN-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
SMILESCCOc1ccc2c(c1)OCC[C@@]21Cn2nc(-c3ccc(F)c(F)c3)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1
InChIInChI=1S/C25H24F2N4O6S/c1-3-36-15-5-6-16-19(11-15)37-9-8-25(16)13-31-23(24(33)29-25)22(28-20(32)12-38(2,34)35)21(30-31)14-4-7-17(26)18(27)10-14/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,28,32)(H,29,33)/t25-/m1/s1
InChIKeySSCNTATZAMOHNC-RUZDIDTESA-N
XLogP2.63
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (CID 164755200) is N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[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'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is CCOc1ccc2c(c1)OCC[C@@]21Cn2nc(-c3ccc(F)c(F)c3)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1.
What is the InChIKey of N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is SSCNTATZAMOHNC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24F2N4O6S/c1-3-36-15-5-6-16-19(11-15)37-9-8-25(16)13-31-23(24(33)29-25)22(28-20(32)12-38(2,34)35)21(30-31)14-4-7-17(26)18(27)10-14/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,28,32)(H,29,33)/t25-/m1/s1.
What are the key properties of N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 546.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2'-(3,4-difluorophenyl)-7-ethoxy-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 164755200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).