2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C31H32FN5O3S — CID 58044245

IUPAC2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)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(Cc2cc(C3CNC3)n[nH]2)c1=O
InChIInChI=1S/C31H32FN5O3S/c1-36-15-18(8-17(30(36)39)9-21-12-26(35-34-21)19-13-33-14-19)24-10-20(32)11-27(25(24)16-38)37-7-6-23-22-4-2-3-5-28(22)41-29(23)31(37)40/h8,10-12,15,19,33,38H,2-7,9,13-14,16H2,1H3,(H,34,35)
InChIKeyJNDSHKKCNZXZFW-UHFFFAOYSA-N
MW573.69 g/mol
LogP3.83
Rot. Bonds6

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

2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58044245) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58044245
Molecular FormulaC31H32FN5O3S
Molecular Weight573.69 g/mol
Exact Mass573.22
IUPAC Name2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)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(Cc2cc(C3CNC3)n[nH]2)c1=O
InChIInChI=1S/C31H32FN5O3S/c1-36-15-18(8-17(30(36)39)9-21-12-26(35-34-21)19-13-33-14-19)24-10-20(32)11-27(25(24)16-38)37-7-6-23-22-4-2-3-5-28(22)41-29(23)31(37)40/h8,10-12,15,19,33,38H,2-7,9,13-14,16H2,1H3,(H,34,35)
InChIKeyJNDSHKKCNZXZFW-UHFFFAOYSA-N
XLogP3.83
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)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-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58044245) is 2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)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(Cc2cc(C3CNC3)n[nH]2)c1=O.
What is the InChIKey of 2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is JNDSHKKCNZXZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-36-15-18(8-17(30(36)39)9-21-12-26(35-34-21)19-13-33-14-19)24-10-20(32)11-27(25(24)16-38)37-7-6-23-22-4-2-3-5-28(22)41-29(23)31(37)40/h8,10-12,15,19,33,38H,2-7,9,13-14,16H2,1H3,(H,34,35).
What are the key properties of 2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 573.69 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[3-(azetidin-3-yl)-1H-pyrazol-5-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58044245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).