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

C35H37FN6O4S — CID 58043749

IUPAC[2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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(C3CC3)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C35H37FN6O4S/c1-20(43)46-19-28-27(14-22(36)15-30(28)41-10-9-26-25-5-3-4-6-31(25)47-33(26)35(41)45)21-13-29(34(44)39(2)17-21)37-32-16-24-18-40(23-7-8-23)11-12-42(24)38-32/h13-17,23H,3-12,18-19H2,1-2H3,(H,37,38)
InChIKeyHQRGZLCZITYNGU-UHFFFAOYSA-N
MW656.78 g/mol
LogP5.32
Rot. Bonds7

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

[2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate (PubChem CID 58043749) has the molecular formula C35H37FN6O4S and a molecular weight of 656.78 g/mol. Its IUPAC name is [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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[2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
PubChem CID58043749
Molecular FormulaC35H37FN6O4S
Molecular Weight656.78 g/mol
Exact Mass656.26
IUPAC Name[2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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(C3CC3)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C35H37FN6O4S/c1-20(43)46-19-28-27(14-22(36)15-30(28)41-10-9-26-25-5-3-4-6-31(25)47-33(26)35(41)45)21-13-29(34(44)39(2)17-21)37-32-16-24-18-40(23-7-8-23)11-12-42(24)38-32/h13-17,23H,3-12,18-19H2,1-2H3,(H,37,38)
InChIKeyHQRGZLCZITYNGU-UHFFFAOYSA-N
XLogP5.32
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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 [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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 [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate (CID 58043749) is [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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 [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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 [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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(C3CC3)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.
What is the InChIKey of [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The InChIKey is HQRGZLCZITYNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O4S/c1-20(43)46-19-28-27(14-22(36)15-30(28)41-10-9-26-25-5-3-4-6-31(25)47-33(26)35(41)45)21-13-29(34(44)39(2)17-21)37-32-16-24-18-40(23-7-8-23)11-12-42(24)38-32/h13-17,23H,3-12,18-19H2,1-2H3,(H,37,38).
What are the key properties of [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
[2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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 656.78 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-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 58043749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).