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

C31H32F2N6O2S — CID 24900568

About 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

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 (PubChem CID 24900568) has the molecular formula C31H32F2N6O2S and a molecular weight of 590.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 24900568
• Molecular Formula: C31H32F2N6O2S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.23
• IUPAC Name: 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
• SMILES: CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C31H32F2N6O2S/c1-37-9-11-39(12-10-37)22-7-8-28(34-17-22)35-25-13-20(18-38(2)31(25)41)23-15-21(32)16-24(29(23)33)36-30(40)27-14-19-5-3-4-6-26(19)42-27/h7-8,13-18H,3-6,9-12H2,1-2H3,(H,34,35)(H,36,40)
• InChIKey: QYHOATMHLKHKGE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(NC(=O)c5cc6c(s5)CCCC6)c4F)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 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?

The InChIKey is QYHOATMHLKHKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O2S/c1-37-9-11-39(12-10-37)22-7-8-28(34-17-22)35-25-13-20(18-38(2)31(25)41)23-15-21(32)16-24(29(23)33)36-30(40)27-14-19-5-3-4-6-26(19)42-27/h7-8,13-18H,3-6,9-12H2,1-2H3,(H,34,35)(H,36,40).

What are the key properties of 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?

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 has a molecular weight of 590.70 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 24900568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).