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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid

C86H80ClF9N12O12 — CID 165057486

IUPACN-[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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid
SMILESC#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(C#CCCC(=O)O)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(Cl)c(N2CCOCC2)c1
InChIInChI=1S/C29H27F3N4O4.C28H25F3N4O4.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;1-18-6-7-21(34-27(38)19-8-9-32-25(15-19)28(29,30)31)16-22(18)20-14-24(35-10-12-39-13-11-35)23(33-17-20)4-2-3-5-26(36)37;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);6-9,14-17H,3,5,10-13H2,1H3,(H,34,38)(H,36,37);2-5,10-13H,6-9H2,1H3,(H,30,32);1H,4-5H2,2H3
InChIKeyQQUAVWXISNEWIE-UHFFFAOYSA-N
MW1680.09 g/mol
LogP15.43
Rot. Bonds18

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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid

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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid (PubChem CID 165057486) has the molecular formula C86H80ClF9N12O12 and a molecular weight of 1680.09 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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid.

Molecular Properties

Compound NameN-[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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid
PubChem CID165057486
Molecular FormulaC86H80ClF9N12O12
Molecular Weight1680.09 g/mol
Exact Mass1678.56
IUPAC NameN-[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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid
SMILESC#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(C#CCCC(=O)O)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(Cl)c(N2CCOCC2)c1
InChIInChI=1S/C29H27F3N4O4.C28H25F3N4O4.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;1-18-6-7-21(34-27(38)19-8-9-32-25(15-19)28(29,30)31)16-22(18)20-14-24(35-10-12-39-13-11-35)23(33-17-20)4-2-3-5-26(36)37;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);6-9,14-17H,3,5,10-13H2,1H3,(H,34,38)(H,36,37);2-5,10-13H,6-9H2,1H3,(H,30,32);1H,4-5H2,2H3
InChIKeyQQUAVWXISNEWIE-UHFFFAOYSA-N
XLogP15.43
TPSA291.95 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.09
LogP ≤ 515.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid with MolForge

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Launch Full Analysis

Related Compounds

US11377431, Example 38
CID 163255657
US11377431, Example 43
CID 163255659
US11377431, Example 37
CID 164735156
US11377431, Example 35
CID 163255578
US11377431, Example 52
CID 163255585
US11377431, Example 42
CID 163255598
US11377431, Example 39
CID 163255634
US11377431, Example 29
CID 163255682
CID 157832552
CID 157832552
2-[(4aS,5R)-9-chloro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-5-yl]propan-2-ol;N-[3-[(4aS,5R)-5-(2-hydroxypropan-2-yl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 159072215
N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 163255602
N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;ethane
CID 163255696

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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid?
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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid (CID 165057486) 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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid.
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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid?
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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid 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(C#CCCC(=O)O)c(N2CCOCC2)c1.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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid?
The InChIKey is QQUAVWXISNEWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4.C28H25F3N4O4.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;1-18-6-7-21(34-27(38)19-8-9-32-25(15-19)28(29,30)31)16-22(18)20-14-24(35-10-12-39-13-11-35)23(33-17-20)4-2-3-5-26(36)37;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);6-9,14-17H,3,5,10-13H2,1H3,(H,34,38)(H,36,37);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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid?
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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid has a molecular weight of 1680.09 g/mol, XLogP of 15.43, 18 rotatable bonds, 4 hydrogen bond donors, and 20 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;5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoic acid is sourced from PubChem (CID 165057486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).