methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate

C23H18F3N3O4 — CID 90039328

IUPACmethyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@]2(c3ccc(C(F)(F)F)cc3)CCOc3cccnc32)nc1
InChIInChI=1S/C23H18F3N3O4/c1-32-21(31)14-4-9-17(28-13-14)20(30)29-22(10-12-33-18-3-2-11-27-19(18)22)15-5-7-16(8-6-15)23(24,25)26/h2-9,11,13H,10,12H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyXMBUFNQUHPMLMX-QFIPXVFZSA-N
MW457.41 g/mol
LogP3.74
Rot. Bonds4

About methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 90039328) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID90039328
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Namemethyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@]2(c3ccc(C(F)(F)F)cc3)CCOc3cccnc32)nc1
InChIInChI=1S/C23H18F3N3O4/c1-32-21(31)14-4-9-17(28-13-14)20(30)29-22(10-12-33-18-3-2-11-27-19(18)22)15-5-7-16(8-6-15)23(24,25)26/h2-9,11,13H,10,12H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyXMBUFNQUHPMLMX-QFIPXVFZSA-N
XLogP3.74
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate
CID 123688198
N-[(4S)-4-(4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide
CID 73056275
4-ethyl-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide
CID 123628649
methyl 2-amino-4-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate
CID 90039427
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide
CID 90038639
N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide
CID 90040285
4-fluoro-N-[(4S)-4-[4-(furan-3-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzamide
CID 90039637
N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]quinoline-8-carboxamide
CID 90038857
N-[4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide
CID 90040389
N-[4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90039800
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide;2,2,2-trifluoroacetic acid
CID 90039294
5-[[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-methoxybenzoic acid
CID 90039865

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate (CID 90039328) is methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N[C@]2(c3ccc(C(F)(F)F)cc3)CCOc3cccnc32)nc1.
What is the InChIKey of methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is XMBUFNQUHPMLMX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-32-21(31)14-4-9-17(28-13-14)20(30)29-22(10-12-33-18-3-2-11-27-19(18)22)15-5-7-16(8-6-15)23(24,25)26/h2-9,11,13H,10,12H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 457.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(4S)-4-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 90039328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).