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

C35H37FN4O3S — CID 58043722

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCN1CCC(c2ccc(Cc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C35H37FN4O3S/c1-38-11-9-22(18-38)21-7-8-26(37-17-21)14-23-13-24(19-39(2)34(23)42)29-15-25(36)16-31(30(29)20-41)40-12-10-28-27-5-3-4-6-32(27)44-33(28)35(40)43/h7-8,13,15-17,19,22,41H,3-6,9-12,14,18,20H2,1-2H3
InChIKeyMFZZNPSVFQHGRI-UHFFFAOYSA-N
MW612.77 g/mol
LogP5.23
Rot. Bonds6

About 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]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-(1-methylpyrrolidin-3-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58043722) has the molecular formula C35H37FN4O3S and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]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-(1-methylpyrrolidin-3-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58043722
Molecular FormulaC35H37FN4O3S
Molecular Weight612.77 g/mol
Exact Mass612.26
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCN1CCC(c2ccc(Cc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C35H37FN4O3S/c1-38-11-9-22(18-38)21-7-8-26(37-17-21)14-23-13-24(19-39(2)34(23)42)29-15-25(36)16-31(30(29)20-41)40-12-10-28-27-5-3-4-6-32(27)44-33(28)35(40)43/h7-8,13,15-17,19,22,41H,3-6,9-12,14,18,20H2,1-2H3
InChIKeyMFZZNPSVFQHGRI-UHFFFAOYSA-N
XLogP5.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]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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Launch Full Analysis

Related Compounds

2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 67016233
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 67016187
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 67016193
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 67016198
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 67016338
2-(3-(5-(5-((2-(Dimethylamino)ethyl)(methyl)amino)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)phenyl)-3,4,5,6,7,8-hexahydrobenzothieno[2,3-c]pyridin-1(2H)-one
CID 67016362
2-[3-[5-[[5-(4-Ethylpiperazin-1-yl)-2-pyridinyl]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 67016385
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]methyl]-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58043630
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58043693
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58043747
2-[3-[5-[[5-[2-(Dimethylamino)ethyl-methylamino]-2-pyridinyl]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 58043793
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58043824

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]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-(1-methylpyrrolidin-3-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58043722) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]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-(1-methylpyrrolidin-3-yl)-2-pyridinyl]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-(1-methylpyrrolidin-3-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CN1CCC(c2ccc(Cc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)C1.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is MFZZNPSVFQHGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O3S/c1-38-11-9-22(18-38)21-7-8-26(37-17-21)14-23-13-24(19-39(2)34(23)42)29-15-25(36)16-31(30(29)20-41)40-12-10-28-27-5-3-4-6-32(27)44-33(28)35(40)43/h7-8,13,15-17,19,22,41H,3-6,9-12,14,18,20H2,1-2H3.
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]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-(1-methylpyrrolidin-3-yl)-2-pyridinyl]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 612.77 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]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 58043722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).