N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

C49H59F3N14O4S — CID 169148868

About N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 169148868) has the molecular formula C49H59F3N14O4S and a molecular weight of 997.17 g/mol. Its IUPAC name is N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 169148868
• Molecular Formula: C49H59F3N14O4S
• Molecular Weight: 997.17 g/mol
• Exact Mass: 996.45
• IUPAC Name: N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCC(N3CCC(c4nc5sc6c(c5c(=O)[nH]4)CCC6)C3)CC2)cn1.CNC(=O)c1ccc(N2CCC(N3CCCC(c4nc5c(c(C(F)(F)F)nn5C)c(=O)[nH]4)C3)CC2)cn1
• InChI: InChI=1S/C25H30N6O2S.C24H29F3N8O2/c1-26-23(32)19-6-5-17(13-27-19)30-11-8-16(9-12-30)31-10-7-15(14-31)22-28-24(33)21-18-3-2-4-20(18)34-25(21)29-22;1-28-22(36)17-6-5-16(12-29-17)34-10-7-15(8-11-34)35-9-3-4-14(13-35)20-30-21-18(23(37)31-20)19(24(25,26)27)32-33(21)2/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H,26,32)(H,28,29,33);5-6,12,14-15H,3-4,7-11,13H2,1-2H3,(H,28,36)(H,30,31,37)
• InChIKey: MJADVAHJTAFQAU-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 206.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.17
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (CID 169148868) is N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCC(N3CCC(c4nc5sc6c(c5c(=O)[nH]4)CCC6)C3)CC2)cn1.CNC(=O)c1ccc(N2CCC(N3CCCC(c4nc5c(c(C(F)(F)F)nn5C)c(=O)[nH]4)C3)CC2)cn1.

What is the InChIKey of N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The InChIKey is MJADVAHJTAFQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S.C24H29F3N8O2/c1-26-23(32)19-6-5-17(13-27-19)30-11-8-16(9-12-30)31-10-7-15(14-31)22-28-24(33)21-18-3-2-4-20(18)34-25(21)29-22;1-28-22(36)17-6-5-16(12-29-17)34-10-7-15(8-11-34)35-9-3-4-14(13-35)20-30-21-18(23(37)31-20)19(24(25,26)27)32-33(21)2/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H,26,32)(H,28,29,33);5-6,12,14-15H,3-4,7-11,13H2,1-2H3,(H,28,36)(H,30,31,37).

What are the key properties of N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 997.17 g/mol, XLogP of 4.96, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[4-[3-[1-methyl-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-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)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169148868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).