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

C34H36FN5O3S — CID 67016193

IUPAC2-[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
SMILESCN1CCC(c2ccc(Nc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C34H36FN5O3S/c1-38-11-9-21(17-38)20-7-8-31(36-16-20)37-28-13-22(18-39(2)33(28)42)26-14-23(35)15-29(27(26)19-41)40-12-10-25-24-5-3-4-6-30(24)44-32(25)34(40)43/h7-8,13-16,18,21,41H,3-6,9-12,17,19H2,1-2H3,(H,36,37)
InChIKeyMPJHYCDNGHGKCK-UHFFFAOYSA-N
MW613.76 g/mol
LogP5.38
Rot. Bonds6

About 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

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 (PubChem CID 67016193) has the molecular formula C34H36FN5O3S and a molecular weight of 613.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID67016193
Molecular FormulaC34H36FN5O3S
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name2-[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
SMILESCN1CCC(c2ccc(Nc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C34H36FN5O3S/c1-38-11-9-21(17-38)20-7-8-31(36-16-20)37-28-13-22(18-39(2)33(28)42)26-14-23(35)15-29(27(26)19-41)40-12-10-25-24-5-3-4-6-30(24)44-32(25)34(40)43/h7-8,13-16,18,21,41H,3-6,9-12,17,19H2,1-2H3,(H,36,37)
InChIKeyMPJHYCDNGHGKCK-UHFFFAOYSA-N
XLogP5.38
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(c2ccc(Nc3cc(-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]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is MPJHYCDNGHGKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O3S/c1-38-11-9-21(17-38)20-7-8-31(36-16-20)37-28-13-22(18-39(2)33(28)42)26-14-23(35)15-29(27(26)19-41)40-12-10-25-24-5-3-4-6-30(24)44-32(25)34(40)43/h7-8,13-16,18,21,41H,3-6,9-12,17,19H2,1-2H3,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 613.76 g/mol, XLogP of 5.38, 6 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-(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 is sourced from PubChem (CID 67016193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).