N-[5-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 44512138

About N-[5-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-[5-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 44512138) has the molecular formula C31H32FN7O2S and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[5-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 Name: N-[5-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: 44512138
• Molecular Formula: C31H32FN7O2S
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.23
• IUPAC Name: N-[5-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
• SMILES: CN1CCN(c2ccc(Nc3cc(-c4nc(NC(=O)c5cc6c(s5)C5CCC6C5)ccc4F)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C31H32FN7O2S/c1-37-9-11-39(12-10-37)21-5-7-26(33-16-21)34-24-14-20(17-38(2)31(24)41)28-23(32)6-8-27(35-28)36-30(40)25-15-22-18-3-4-19(13-18)29(22)42-25/h5-8,14-19H,3-4,9-13H2,1-2H3,(H,33,34)(H,35,36,40)
• InChIKey: MSBQFOMALXSLLU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-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-[5-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 44512138) is N-[5-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-[5-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-[5-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(-c4nc(NC(=O)c5cc6c(s5)C5CCC6C5)ccc4F)cn(C)c3=O)nc2)CC1.

What is the InChIKey of N-[5-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 MSBQFOMALXSLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2S/c1-37-9-11-39(12-10-37)21-5-7-26(33-16-21)34-24-14-20(17-38(2)31(24)41)28-23(32)6-8-27(35-28)36-30(40)25-15-22-18-3-4-19(13-18)29(22)42-25/h5-8,14-19H,3-4,9-13H2,1-2H3,(H,33,34)(H,35,36,40).

What are the key properties of N-[5-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-[5-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-[5-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 44512138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).