1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)

C66H61ClF9N15O6 — CID 158860971

IUPAC1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
SMILESCCC(=O)c1ccnc(N)c1.CCC(=O)c1ccnc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c1.CCC(=O)c1ccnc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/2C22H20F3N5O2.C14H11ClF3N3O.C8H10N2O/c2*1-3-18(31)13-8-9-27-19(10-13)30-20-11-17(15(12-28-20)22(23,24)25)29-16-7-5-4-6-14(16)21(32)26-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-2-7(11)6-3-4-10-8(9)5-6/h2*4-12H,3H2,1-2H3,(H,26,32)(H2,27,28,29,30);2-7H,1H3,(H,19,22)(H,20,21);3-5H,2H2,1H3,(H2,9,10)
InChIKeyJAQLVPSYKOEYJM-UHFFFAOYSA-N
MW1366.75 g/mol
LogP14.98
Rot. Bonds19

About 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)

1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) (PubChem CID 158860971) has the molecular formula C66H61ClF9N15O6 and a molecular weight of 1366.75 g/mol. Its IUPAC name is 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide).

Molecular Properties

Compound Name1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
PubChem CID158860971
Molecular FormulaC66H61ClF9N15O6
Molecular Weight1366.75 g/mol
Exact Mass1365.45
IUPAC Name1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)
SMILESCCC(=O)c1ccnc(N)c1.CCC(=O)c1ccnc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c1.CCC(=O)c1ccnc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/2C22H20F3N5O2.C14H11ClF3N3O.C8H10N2O/c2*1-3-18(31)13-8-9-27-19(10-13)30-20-11-17(15(12-28-20)22(23,24)25)29-16-7-5-4-6-14(16)21(32)26-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-2-7(11)6-3-4-10-8(9)5-6/h2*4-12H,3H2,1-2H3,(H,26,32)(H2,27,28,29,30);2-7H,1H3,(H,19,22)(H,20,21);3-5H,2H2,1H3,(H2,9,10)
InChIKeyJAQLVPSYKOEYJM-UHFFFAOYSA-N
XLogP14.98
TPSA302.02 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001366.75
LogP ≤ 514.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) with MolForge

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Related Compounds

[2-(4-Methylpiperazin-1-yl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098945
N-methyl-2-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyridin-2-yl]amino]pyridine-4-carboxamide
CID 66958318
2-[[2-[[2-(2,6-dichlorophenyl)acetyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
CID 117077320
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 20597993
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-fluorophenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 20598004
N-(5-chloropyridin-2-yl)-5-fluoro-2-[1-(4-pyridinyl)piperidin-4-ylmethylamino]benzamide
CID 21906493
N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 58154980
5-fluoro-N-methyl-2-[[2-[[5-(2-oxopropyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 58154989
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]benzamide
CID 69666382
2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 87610811
N'-[4-(3-chloro-4-fluoroanilino)-5-methylpyrimidin-2-yl]-N-methyl-2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N'-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
CID 88990664
6-[3-[4-[[Amino(pyridin-4-yl)methylidene]carbamoyl]piperidine-1-carbonyl]anilino]-4-[[4-(trifluoromethyl)pyridin-3-yl]methylamino]pyridine-3-carboxamide
CID 89065834

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
The IUPAC name of 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) (CID 158860971) is 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide).
What is the SMILES notation for 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
The canonical SMILES for 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) is CCC(=O)c1ccnc(N)c1.CCC(=O)c1ccnc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c1.CCC(=O)c1ccnc(Nc2cc(Nc3ccccc3C(=O)NC)c(C(F)(F)F)cn2)c1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
The InChIKey is JAQLVPSYKOEYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20F3N5O2.C14H11ClF3N3O.C8H10N2O/c2*1-3-18(31)13-8-9-27-19(10-13)30-20-11-17(15(12-28-20)22(23,24)25)29-16-7-5-4-6-14(16)21(32)26-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-2-7(11)6-3-4-10-8(9)5-6/h2*4-12H,3H2,1-2H3,(H,26,32)(H2,27,28,29,30);2-7H,1H3,(H,19,22)(H,20,21);3-5H,2H2,1H3,(H2,9,10).
What are the key properties of 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide)?
1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) has a molecular weight of 1366.75 g/mol, XLogP of 14.98, 19 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-pyridinyl)propan-1-one;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(4-propanoyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide) is sourced from PubChem (CID 158860971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).