1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine

C50H53ClF6N10O6 — CID 159826646

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1ccnc(Cl)c1.Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C25H26F3N5O3.C20H15ClF3N3O3.C5H12N2/c1-17-3-8-21(23(34)30-19-4-6-20(7-5-19)36-25(26,27)28)24(35)33(17)16-18-9-10-29-22(15-18)32-13-11-31(2)12-14-32;1-12-2-7-16(19(29)27(12)11-13-8-9-25-17(21)10-13)18(28)26-14-3-5-15(6-4-14)30-20(22,23)24;1-7-4-2-6-3-5-7/h3-10,15H,11-14,16H2,1-2H3,(H,30,34);2-10H,11H2,1H3,(H,26,28);6H,2-5H2,1H3
InChIKeyNMXPJUQZQXGTDW-UHFFFAOYSA-N
MW1039.48 g/mol
LogP7.43
Rot. Bonds11

About 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine

1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine (PubChem CID 159826646) has the molecular formula C50H53ClF6N10O6 and a molecular weight of 1039.48 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine
PubChem CID159826646
Molecular FormulaC50H53ClF6N10O6
Molecular Weight1039.48 g/mol
Exact Mass1038.37
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1ccnc(Cl)c1.Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C25H26F3N5O3.C20H15ClF3N3O3.C5H12N2/c1-17-3-8-21(23(34)30-19-4-6-20(7-5-19)36-25(26,27)28)24(35)33(17)16-18-9-10-29-22(15-18)32-13-11-31(2)12-14-32;1-12-2-7-16(19(29)27(12)11-13-8-9-25-17(21)10-13)18(28)26-14-3-5-15(6-4-14)30-20(22,23)24;1-7-4-2-6-3-5-7/h3-10,15H,11-14,16H2,1-2H3,(H,30,34);2-10H,11H2,1H3,(H,26,28);6H,2-5H2,1H3
InChIKeyNMXPJUQZQXGTDW-UHFFFAOYSA-N
XLogP7.43
TPSA168.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.48
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine with MolForge

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Related Compounds

N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 164610114
US20230339891, Example 3
CID 169490067
US20230339891, Example 5
CID 169490069
US20230339891, Example 6
CID 169490070
US20230339891, Example 7
CID 169490071
US20230339891, Example 10
CID 169490074
US20230339891, Example 12
CID 169490076
US20230339891, Example 36
CID 169490099
US20230339891, Example 136
CID 169490189
US20230339891, Example 138
CID 169490191
US20230339891, Example 139
CID 169490192
US20230339891, Example 141
CID 169490193

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine (CID 159826646) is 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine is CN1CCNCC1.Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1ccnc(Cl)c1.Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1ccnc(N2CCN(C)CC2)c1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine?
The InChIKey is NMXPJUQZQXGTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3.C20H15ClF3N3O3.C5H12N2/c1-17-3-8-21(23(34)30-19-4-6-20(7-5-19)36-25(26,27)28)24(35)33(17)16-18-9-10-29-22(15-18)32-13-11-31(2)12-14-32;1-12-2-7-16(19(29)27(12)11-13-8-9-25-17(21)10-13)18(28)26-14-3-5-15(6-4-14)30-20(22,23)24;1-7-4-2-6-3-5-7/h3-10,15H,11-14,16H2,1-2H3,(H,30,34);2-10H,11H2,1H3,(H,26,28);6H,2-5H2,1H3.
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine?
1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine has a molecular weight of 1039.48 g/mol, XLogP of 7.43, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)methyl]-6-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine is sourced from PubChem (CID 159826646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).