2-[3-[5-[(3-cyclopropyl-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

C31H31FN4O3S — CID 58043888

IUPAC2-[3-[5-[(3-cyclopropyl-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(C3CC3)n[nH]2)c1=O
InChIInChI=1S/C31H31FN4O3S/c1-35-15-19(10-18(30(35)38)11-21-14-26(34-33-21)17-6-7-17)24-12-20(32)13-27(25(24)16-37)36-9-8-23-22-4-2-3-5-28(22)40-29(23)31(36)39/h10,12-15,17,37H,2-9,11,16H2,1H3,(H,33,34)
InChIKeyJZQUTJSGNRSAMT-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.02
Rot. Bonds6

About 2-[3-[5-[(3-cyclopropyl-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-cyclopropyl-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 58043888) has the molecular formula C31H31FN4O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[3-[5-[(3-cyclopropyl-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-cyclopropyl-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 CID58043888
Molecular FormulaC31H31FN4O3S
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Name2-[3-[5-[(3-cyclopropyl-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(C3CC3)n[nH]2)c1=O
InChIInChI=1S/C31H31FN4O3S/c1-35-15-19(10-18(30(35)38)11-21-14-26(34-33-21)17-6-7-17)24-12-20(32)13-27(25(24)16-37)36-9-8-23-22-4-2-3-5-28(22)40-29(23)31(36)39/h10,12-15,17,37H,2-9,11,16H2,1H3,(H,33,34)
InChIKeyJZQUTJSGNRSAMT-UHFFFAOYSA-N
XLogP5.02
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[5-[(3-cyclopropyl-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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Related Compounds

CID 58044253
CID 58044253
CID 58044049
CID 58044049
CID 58044069
CID 58044069
CID 58044245
CID 58044245
CID 58044263
CID 58044263
CID 67016259
CID 67016259
CID 67016299
CID 67016299
CID 67016403
CID 67016403
CID 67016583
CID 67016583
CID 58044072
CID 58044072
CID 58044149
CID 58044149

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(3-cyclopropyl-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-cyclopropyl-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 58043888) is 2-[3-[5-[(3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)n[nH]2)c1=O.
What is the InChIKey of 2-[3-[5-[(3-cyclopropyl-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 JZQUTJSGNRSAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3S/c1-35-15-19(10-18(30(35)38)11-21-14-26(34-33-21)17-6-7-17)24-12-20(32)13-27(25(24)16-37)36-9-8-23-22-4-2-3-5-28(22)40-29(23)31(36)39/h10,12-15,17,37H,2-9,11,16H2,1H3,(H,33,34).
What are the key properties of 2-[3-[5-[(3-cyclopropyl-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-cyclopropyl-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 558.68 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(3-cyclopropyl-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 58043888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).