5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one

C33H34FN5O2S — CID 58266962

IUPAC5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(CC(=O)c5cc6c(s5)C5CCC6C5)c4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C33H34FN5O2S/c1-37-9-11-39(12-10-37)25-6-8-31(35-18-25)36-28-15-24(19-38(2)33(28)41)20-5-7-27(34)23(13-20)16-29(40)30-17-26-21-3-4-22(14-21)32(26)42-30/h5-8,13,15,17-19,21-22H,3-4,9-12,14,16H2,1-2H3,(H,35,36)
InChIKeyLZDIXWJVZWVBSL-UHFFFAOYSA-N
MW583.73 g/mol
LogP5.93
Rot. Bonds7

About 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one

5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one (PubChem CID 58266962) has the molecular formula C33H34FN5O2S and a molecular weight of 583.73 g/mol. Its IUPAC name is 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one.

Molecular Properties

Compound Name5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
PubChem CID58266962
Molecular FormulaC33H34FN5O2S
Molecular Weight583.73 g/mol
Exact Mass583.24
IUPAC Name5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(CC(=O)c5cc6c(s5)C5CCC6C5)c4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C33H34FN5O2S/c1-37-9-11-39(12-10-37)25-6-8-31(35-18-25)36-28-15-24(19-38(2)33(28)41)20-5-7-27(34)23(13-20)16-29(40)30-17-26-21-3-4-22(14-21)32(26)42-30/h5-8,13,15,17-19,21-22H,3-4,9-12,14,16H2,1-2H3,(H,35,36)
InChIKeyLZDIXWJVZWVBSL-UHFFFAOYSA-N
XLogP5.93
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917420
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 25396016
N-[2,5-difluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24900568
N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24901233
N-[5-fluoro-6-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511429
N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511494
N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511495
N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511837
N-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2,4-difluorophenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511895
N-[3-fluoro-6-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511896
N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511898
N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene-4-carboxamide
CID 44511899

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one?
The IUPAC name of 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one (CID 58266962) is 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one.
What is the SMILES notation for 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one?
The canonical SMILES for 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one is CN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(CC(=O)c5cc6c(s5)C5CCC6C5)c4)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one?
The InChIKey is LZDIXWJVZWVBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O2S/c1-37-9-11-39(12-10-37)25-6-8-31(35-18-25)36-28-15-24(19-38(2)33(28)41)20-5-7-27(34)23(13-20)16-29(40)30-17-26-21-3-4-22(14-21)32(26)42-30/h5-8,13,15,17-19,21-22H,3-4,9-12,14,16H2,1-2H3,(H,35,36).
What are the key properties of 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one?
5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one has a molecular weight of 583.73 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one is sourced from PubChem (CID 58266962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).