2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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

C30H31FN6O3S — CID 67016259

IUPAC2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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(Nc2cc(C3CNC3)[nH]n2)c1=O
InChIInChI=1S/C30H31FN6O3S/c1-36-14-16(8-24(29(36)39)33-27-11-23(34-35-27)17-12-32-13-17)21-9-18(31)10-25(22(21)15-38)37-7-6-20-19-4-2-3-5-26(19)41-28(20)30(37)40/h8-11,14,17,32,38H,2-7,12-13,15H2,1H3,(H2,33,34,35)
InChIKeyWETGXWUMKUNBLZ-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.98
Rot. Bonds6

About 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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 67016259) has the molecular formula C30H31FN6O3S and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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 CID67016259
Molecular FormulaC30H31FN6O3S
Molecular Weight574.68 g/mol
Exact Mass574.22
IUPAC Name2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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(Nc2cc(C3CNC3)[nH]n2)c1=O
InChIInChI=1S/C30H31FN6O3S/c1-36-14-16(8-24(29(36)39)33-27-11-23(34-35-27)17-12-32-13-17)21-9-18(31)10-25(22(21)15-38)37-7-6-20-19-4-2-3-5-26(19)41-28(20)30(37)40/h8-11,14,17,32,38H,2-7,12-13,15H2,1H3,(H2,33,34,35)
InChIKeyWETGXWUMKUNBLZ-UHFFFAOYSA-N
XLogP3.98
TPSA115.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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

10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
CID 58043939
2-[2-(Hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044234
2-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044253
N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
CID 46223982
N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
CID 58540133
N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46223257
N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 46223484
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596798
3-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
CID 54597107
3-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
CID 54597108
2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54597257
2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 56928234

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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 67016259) is 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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(Nc2cc(C3CNC3)[nH]n2)c1=O.
What is the InChIKey of 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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 WETGXWUMKUNBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3S/c1-36-14-16(8-24(29(36)39)33-27-11-23(34-35-27)17-12-32-13-17)21-9-18(31)10-25(22(21)15-38)37-7-6-20-19-4-2-3-5-26(19)41-28(20)30(37)40/h8-11,14,17,32,38H,2-7,12-13,15H2,1H3,(H2,33,34,35).
What are the key properties of 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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 574.68 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-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 67016259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).