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

C34H38FN5O3S — CID 67016338

IUPAC2-[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
SMILESCC(C)N(C)Cc1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C34H38FN5O3S/c1-20(2)38(3)17-21-9-10-31(36-16-21)37-28-13-22(18-39(4)33(28)42)26-14-23(35)15-29(27(26)19-41)40-12-11-25-24-7-5-6-8-30(24)44-32(25)34(40)43/h9-10,13-16,18,20,41H,5-8,11-12,17,19H2,1-4H3,(H,36,37)
InChIKeyDIEHSSBQFAFZHG-UHFFFAOYSA-N
MW615.78 g/mol
LogP5.81
Rot. Bonds8

About 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

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 (PubChem CID 67016338) has the molecular formula C34H38FN5O3S and a molecular weight of 615.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID67016338
Molecular FormulaC34H38FN5O3S
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name2-[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
SMILESCC(C)N(C)Cc1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C34H38FN5O3S/c1-20(2)38(3)17-21-9-10-31(36-16-21)37-28-13-22(18-39(4)33(28)42)26-14-23(35)15-29(27(26)19-41)40-12-11-25-24-7-5-6-8-30(24)44-32(25)34(40)43/h9-10,13-16,18,20,41H,5-8,11-12,17,19H2,1-4H3,(H,36,37)
InChIKeyDIEHSSBQFAFZHG-UHFFFAOYSA-N
XLogP5.81
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C)Cc1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 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?
The InChIKey is DIEHSSBQFAFZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O3S/c1-20(2)38(3)17-21-9-10-31(36-16-21)37-28-13-22(18-39(4)33(28)42)26-14-23(35)15-29(27(26)19-41)40-12-11-25-24-7-5-6-8-30(24)44-32(25)34(40)43/h9-10,13-16,18,20,41H,5-8,11-12,17,19H2,1-4H3,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 615.78 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67016338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).