methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate

C21H18F3N5O3 — CID 58440088

IUPACmethyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cc2cc(NCc3cnccc3C(F)(F)F)c(C(N)=O)cn2)nc1
InChIInChI=1S/C21H18F3N5O3/c1-32-20(31)12-2-3-14(27-9-12)6-15-7-18(16(11-28-15)19(25)30)29-10-13-8-26-5-4-17(13)21(22,23)24/h2-5,7-9,11H,6,10H2,1H3,(H2,25,30)(H,28,29)
InChIKeyKWPHBATYZQXPBP-UHFFFAOYSA-N
MW445.40 g/mol
LogP2.98
Rot. Bonds7

About methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate

methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate (PubChem CID 58440088) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate
PubChem CID58440088
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Namemethyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cc2cc(NCc3cnccc3C(F)(F)F)c(C(N)=O)cn2)nc1
InChIInChI=1S/C21H18F3N5O3/c1-32-20(31)12-2-3-14(27-9-12)6-15-7-18(16(11-28-15)19(25)30)29-10-13-8-26-5-4-17(13)21(22,23)24/h2-5,7-9,11H,6,10H2,1H3,(H2,25,30)(H,28,29)
InChIKeyKWPHBATYZQXPBP-UHFFFAOYSA-N
XLogP2.98
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 1568488
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Methyl 3-butyryl-4-(2-methylphenylamino)quinoline-8-carboxylate
CID 11726157
Ethyl 4-(2-methylanilino)quinoline-3-carboxylate;hydrochloride
CID 13038515
Methyl 4-(pyridine-3-carbonylamino)benzoate
CID 766048
Ethyl 4-[(2-hydroxyethyl)amino]quinoline-3-carboxylate
CID 656280
Ethyl 4-[(4-acetylphenyl)amino]quinoline-3-carboxylate
CID 731738
3-O-ethyl 6-O-methyl 4-(3-morpholin-4-ylpropylamino)quinoline-3,6-dicarboxylate
CID 1569306
Ethyl 8-ethyl-4-[(3-morpholin-4-ylpropyl)amino]quinoline-3-carboxylate
CID 1642695
Methyl 4-({[2-(pyridin-4-yl)quinolin-4-yl]carbonyl}amino)benzoate
CID 2327757
Ethyl 6-methyl-4-((3-morpholinopropyl)amino)quinoline-3-carboxylate hydrochloride
CID 2790729
Diethyl 4-{[3-(4-morpholinyl)propyl]amino}-3,6-quinolinedicarboxylate
CID 2791878

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate (CID 58440088) is methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(Cc2cc(NCc3cnccc3C(F)(F)F)c(C(N)=O)cn2)nc1.
What is the InChIKey of methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate?
The InChIKey is KWPHBATYZQXPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-32-20(31)12-2-3-14(27-9-12)6-15-7-18(16(11-28-15)19(25)30)29-10-13-8-26-5-4-17(13)21(22,23)24/h2-5,7-9,11H,6,10H2,1H3,(H2,25,30)(H,28,29).
What are the key properties of methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate?
methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate has a molecular weight of 445.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 58440088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).