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

C34H36FN5O4S — CID 58044263

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Cc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C34H36FN5O4S/c1-37-15-21(10-20(33(37)42)11-23-14-24-16-38(25-18-44-19-25)8-9-40(24)36-23)28-12-22(35)13-30(29(28)17-41)39-7-6-27-26-4-2-3-5-31(26)45-32(27)34(39)43/h10,12-15,25,41H,2-9,11,16-19H2,1H3
InChIKeyPTDYBSSIQYOXQZ-UHFFFAOYSA-N
MW629.76 g/mol
LogP3.83
Rot. Bonds6

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

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58044263) has the molecular formula C34H36FN5O4S and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58044263
Molecular FormulaC34H36FN5O4S
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Cc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C34H36FN5O4S/c1-37-15-21(10-20(33(37)42)11-23-14-24-16-38(25-18-44-19-25)8-9-40(24)36-23)28-12-22(35)13-30(29(28)17-41)39-7-6-27-26-4-2-3-5-31(26)45-32(27)34(39)43/h10,12-15,25,41H,2-9,11,16-19H2,1H3
InChIKeyPTDYBSSIQYOXQZ-UHFFFAOYSA-N
XLogP3.83
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58044263) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is Cn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Cc2cc3n(n2)CCN(C2COC2)C3)c1=O.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is PTDYBSSIQYOXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4S/c1-37-15-21(10-20(33(37)42)11-23-14-24-16-38(25-18-44-19-25)8-9-40(24)36-23)28-12-22(35)13-30(29(28)17-41)39-7-6-27-26-4-2-3-5-31(26)45-32(27)34(39)43/h10,12-15,25,41H,2-9,11,16-19H2,1H3.
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 629.76 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58044263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).