5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

C51H59F2N11O4S — CID 169148633

About 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 169148633) has the molecular formula C51H59F2N11O4S and a molecular weight of 960.17 g/mol. Its IUPAC name is 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 169148633
• Molecular Formula: C51H59F2N11O4S
• Molecular Weight: 960.17 g/mol
• Exact Mass: 959.44
• IUPAC Name: 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCC(N3CCC(c4cc5c(F)cc(F)cc5c(=O)[nH]4)C3)CC2)cn1.CNC(=O)c1ccc(N2CCC(N3CCCC(c4nc5sc6c(c5c(=O)[nH]4)CCC6)C3)CC2)cn1
• InChI: InChI=1S/C26H32N6O2S.C25H27F2N5O2/c1-27-24(33)20-8-7-18(14-28-20)31-12-9-17(10-13-31)32-11-3-4-16(15-32)23-29-25(34)22-19-5-2-6-21(19)35-26(22)30-23;1-28-25(34)22-3-2-18(13-29-22)31-8-5-17(6-9-31)32-7-4-15(14-32)23-12-19-20(24(33)30-23)10-16(26)11-21(19)27/h7-8,14,16-17H,2-6,9-13,15H2,1H3,(H,27,33)(H,29,30,34);2-3,10-13,15,17H,4-9,14H2,1H3,(H,28,34)(H,30,33)
• InChIKey: IFZFQTMCBFDBBR-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 175.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.17
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (CID 169148633) is 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCC(N3CCC(c4cc5c(F)cc(F)cc5c(=O)[nH]4)C3)CC2)cn1.CNC(=O)c1ccc(N2CCC(N3CCCC(c4nc5sc6c(c5c(=O)[nH]4)CCC6)C3)CC2)cn1.

What is the InChIKey of 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The InChIKey is IFZFQTMCBFDBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S.C25H27F2N5O2/c1-27-24(33)20-8-7-18(14-28-20)31-12-9-17(10-13-31)32-11-3-4-16(15-32)23-29-25(34)22-19-5-2-6-21(19)35-26(22)30-23;1-28-25(34)22-3-2-18(13-29-22)31-8-5-17(6-9-31)32-7-4-15(14-32)23-12-19-20(24(33)30-23)10-16(26)11-21(19)27/h7-8,14,16-17H,2-6,9-13,15H2,1H3,(H,27,33)(H,29,30,34);2-3,10-13,15,17H,4-9,14H2,1H3,(H,28,34)(H,30,33).

What are the key properties of 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 960.17 g/mol, XLogP of 6.10, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(5,7-difluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169148633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).