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

C33H35FN6O2S — CID 44511899

About 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

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 (PubChem CID 44511899) has the molecular formula C33H35FN6O2S and a molecular weight of 598.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 44511899
• Molecular Formula: C33H35FN6O2S
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.25
• IUPAC Name: 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
• SMILES: CN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6CC5)c4)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C33H35FN6O2S/c1-38-11-13-40(14-12-38)24-8-10-30(35-18-24)36-28-16-23(19-39(2)33(28)42)22-7-9-26(34)27(15-22)37-32(41)29-17-25-20-3-5-21(6-4-20)31(25)43-29/h7-10,15-21H,3-6,11-14H2,1-2H3,(H,35,36)(H,37,41)
• InChIKey: GATRFOBZTIJCQA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6CC5)c4)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 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?

The InChIKey is GATRFOBZTIJCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O2S/c1-38-11-13-40(14-12-38)24-8-10-30(35-18-24)36-28-16-23(19-39(2)33(28)42)22-7-9-26(34)27(15-22)37-32(41)29-17-25-20-3-5-21(6-4-20)31(25)43-29/h7-10,15-21H,3-6,11-14H2,1-2H3,(H,35,36)(H,37,41).

What are the key properties of 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?

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 has a molecular weight of 598.75 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 44511899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).