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

C31H32FN7O2S — CID 44511896

IUPACN-[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
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)n4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C31H32FN7O2S/c1-37-9-11-39(12-10-37)21-5-8-27(33-16-21)34-25-14-20(17-38(2)31(25)41)24-7-6-23(32)29(35-24)36-30(40)26-15-22-18-3-4-19(13-18)28(22)42-26/h5-8,14-19H,3-4,9-13H2,1-2H3,(H,33,34)(H,35,36,40)
InChIKeyZNXYHPOSODRDSY-UHFFFAOYSA-N
MW585.71 g/mol
LogP5.16
Rot. Bonds6

About 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

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 (PubChem CID 44511896) has the molecular formula C31H32FN7O2S and a molecular weight of 585.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID44511896
Molecular FormulaC31H32FN7O2S
Molecular Weight585.71 g/mol
Exact Mass585.23
IUPAC NameN-[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
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)n4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C31H32FN7O2S/c1-37-9-11-39(12-10-37)21-5-8-27(33-16-21)34-25-14-20(17-38(2)31(25)41)24-7-6-23(32)29(35-24)36-30(40)26-15-22-18-3-4-19(13-18)28(22)42-26/h5-8,14-19H,3-4,9-13H2,1-2H3,(H,33,34)(H,35,36,40)
InChIKeyZNXYHPOSODRDSY-UHFFFAOYSA-N
XLogP5.16
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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-(5-acetylthiophen-2-yl)-5-(3-methylphenyl)pyrazin-2-yl]pyridine-2-carboxamide
CID 172435770
US20250163074, Example 86
CID 164540371
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-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-[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
N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide
CID 44511901

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)n4)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is ZNXYHPOSODRDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2S/c1-37-9-11-39(12-10-37)21-5-8-27(33-16-21)34-25-14-20(17-38(2)31(25)41)24-7-6-23(32)29(35-24)36-30(40)26-15-22-18-3-4-19(13-18)28(22)42-26/h5-8,14-19H,3-4,9-13H2,1-2H3,(H,33,34)(H,35,36,40).
What are the key properties of 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?
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 has a molecular weight of 585.71 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44511896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).