[4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate

C35H37FN6O5S — CID 58043699

IUPAC[4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C3COC3)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C35H37FN6O5S/c1-20(43)47-19-28-27(12-22(36)13-30(28)41-8-7-26-25-5-3-4-6-31(25)48-33(26)35(41)45)21-11-29(34(44)39(2)15-21)37-32-14-23-16-40(24-17-46-18-24)9-10-42(23)38-32/h11-15,24H,3-10,16-19H2,1-2H3,(H,37,38)
InChIKeyBIEGYBCGYOSCQH-UHFFFAOYSA-N
MW672.78 g/mol
LogP4.55
Rot. Bonds7

About [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate

[4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate (PubChem CID 58043699) has the molecular formula C35H37FN6O5S and a molecular weight of 672.78 g/mol. Its IUPAC name is [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
PubChem CID58043699
Molecular FormulaC35H37FN6O5S
Molecular Weight672.78 g/mol
Exact Mass672.25
IUPAC Name[4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C3COC3)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C35H37FN6O5S/c1-20(43)47-19-28-27(12-22(36)13-30(28)41-8-7-26-25-5-3-4-6-31(25)48-33(26)35(41)45)21-11-29(34(44)39(2)15-21)37-32-14-23-16-40(24-17-46-18-24)9-10-42(23)38-32/h11-15,24H,3-10,16-19H2,1-2H3,(H,37,38)
InChIKeyBIEGYBCGYOSCQH-UHFFFAOYSA-N
XLogP4.55
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The IUPAC name of [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate (CID 58043699) is [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The canonical SMILES for [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C3COC3)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.
What is the InChIKey of [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The InChIKey is BIEGYBCGYOSCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O5S/c1-20(43)47-19-28-27(12-22(36)13-30(28)41-8-7-26-25-5-3-4-6-31(25)48-33(26)35(41)45)21-11-29(34(44)39(2)15-21)37-32-14-23-16-40(24-17-46-18-24)9-10-42(23)38-32/h11-15,24H,3-10,16-19H2,1-2H3,(H,37,38).
What are the key properties of [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
[4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate has a molecular weight of 672.78 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 58043699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).