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

C33H34F2N6O2S — CID 44511895

About 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

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 (PubChem CID 44511895) has the molecular formula C33H34F2N6O2S and a molecular weight of 616.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 44511895
• Molecular Formula: C33H34F2N6O2S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.24
• IUPAC Name: 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
• SMILES: CCN1CCN(c2ccc(Nc3cc(-c4c(F)ccc(NC(=O)c5cc6c(s5)C5CCC6C5)c4F)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C33H34F2N6O2S/c1-3-40-10-12-41(13-11-40)22-6-9-28(36-17-22)37-26-15-21(18-39(2)33(26)43)29-24(34)7-8-25(30(29)35)38-32(42)27-16-23-19-4-5-20(14-19)31(23)44-27/h6-9,15-20H,3-5,10-14H2,1-2H3,(H,36,37)(H,38,42)
• InChIKey: SRFWHQVCZSGMMS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN1CCN(c2ccc(Nc3cc(-c4c(F)ccc(NC(=O)c5cc6c(s5)C5CCC6C5)c4F)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 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?

The InChIKey is SRFWHQVCZSGMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O2S/c1-3-40-10-12-41(13-11-40)22-6-9-28(36-17-22)37-26-15-21(18-39(2)33(26)43)29-24(34)7-8-25(30(29)35)38-32(42)27-16-23-19-4-5-20(14-19)31(23)44-27/h6-9,15-20H,3-5,10-14H2,1-2H3,(H,36,37)(H,38,42).

What are the key properties of 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?

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 has a molecular weight of 616.74 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 44511895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).