N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate

C58H55ClF6N8O8 — CID 164967691

About N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate

N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate (PubChem CID 164967691) has the molecular formula C58H55ClF6N8O8 and a molecular weight of 1141.57 g/mol. Its IUPAC name is N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate.

Molecular Properties

• Compound Name: N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate
• PubChem CID: 164967691
• Molecular Formula: C58H55ClF6N8O8
• Molecular Weight: 1141.57 g/mol
• Exact Mass: 1140.37
• IUPAC Name: N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate
• SMILES: C#CCCC(=O)OC.COC(=O)CCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(Cl)c(N2CCOCC2)c1
• InChI: InChI=1S/C29H27F3N4O4.C23H20ClF3N4O2.C6H8O2/c1-19-7-8-22(35-28(38)20-9-10-33-26(16-20)29(30,31)32)17-23(19)21-15-25(36-11-13-40-14-12-36)24(34-18-21)5-3-4-6-27(37)39-2;1-14-2-3-17(30-22(32)15-4-5-28-20(11-15)23(25,26)27)12-18(14)16-10-19(21(24)29-13-16)31-6-8-33-9-7-31;1-3-4-5-6(7)8-2/h7-10,15-18H,4,6,11-14H2,1-2H3,(H,35,38);2-5,10-13H,6-9H2,1H3,(H,30,32);1H,4-5H2,2H3
• InChIKey: CRUGVFIDRQIKQY-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 187.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.57
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate?

The IUPAC name of N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate (CID 164967691) is N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate.

What is the SMILES notation for N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate?

The canonical SMILES for N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate is C#CCCC(=O)OC.COC(=O)CCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(Cl)c(N2CCOCC2)c1.

What is the InChIKey of N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate?

The InChIKey is CRUGVFIDRQIKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4.C23H20ClF3N4O2.C6H8O2/c1-19-7-8-22(35-28(38)20-9-10-33-26(16-20)29(30,31)32)17-23(19)21-15-25(36-11-13-40-14-12-36)24(34-18-21)5-3-4-6-27(37)39-2;1-14-2-3-17(30-22(32)15-4-5-28-20(11-15)23(25,26)27)12-18(14)16-10-19(21(24)29-13-16)31-6-8-33-9-7-31;1-3-4-5-6(7)8-2/h7-10,15-18H,4,6,11-14H2,1-2H3,(H,35,38);2-5,10-13H,6-9H2,1H3,(H,30,32);1H,4-5H2,2H3.

What are the key properties of N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate?

N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate has a molecular weight of 1141.57 g/mol, XLogP of 10.65, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate;methyl pent-4-ynoate is sourced from PubChem (CID 164967691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).