methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate

C19H16F4N4O3 — CID 178097850

IUPACmethyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(F)c(N[C@@H](C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)cn1
InChIInChI=1S/C19H16F4N4O3/c1-8(25-16-7-24-15(6-13(16)20)18(29)30-3)10-4-11-14(5-12(10)19(21,22)23)26-9(2)27-17(11)28/h4-8,25H,1-3H3,(H,26,27,28)/t8-/m0/s1
InChIKeyZAWYXBBSWWXSCF-QMMMGPOBSA-N
MW424.35 g/mol
LogP3.74
Rot. Bonds4

About methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate

methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate (PubChem CID 178097850) has the molecular formula C19H16F4N4O3 and a molecular weight of 424.35 g/mol. Its IUPAC name is methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
PubChem CID178097850
Molecular FormulaC19H16F4N4O3
Molecular Weight424.35 g/mol
Exact Mass424.12
IUPAC Namemethyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(F)c(N[C@@H](C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)cn1
InChIInChI=1S/C19H16F4N4O3/c1-8(25-16-7-24-15(6-13(16)20)18(29)30-3)10-4-11-14(5-12(10)19(21,22)23)26-9(2)27-17(11)28/h4-8,25H,1-3H3,(H,26,27,28)/t8-/m0/s1
InChIKeyZAWYXBBSWWXSCF-QMMMGPOBSA-N
XLogP3.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097250
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178097737
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050
6-[1-[[5-(2,6-dimethylmorpholine-4-carbonyl)pyrazin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097601
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097079
6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097126
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098287
methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate
CID 178097064
methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate
CID 178097328

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate (CID 178097850) is methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(F)c(N[C@@H](C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)cn1.
What is the InChIKey of methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate?
The InChIKey is ZAWYXBBSWWXSCF-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H16F4N4O3/c1-8(25-16-7-24-15(6-13(16)20)18(29)30-3)10-4-11-14(5-12(10)19(21,22)23)26-9(2)27-17(11)28/h4-8,25H,1-3H3,(H,26,27,28)/t8-/m0/s1.
What are the key properties of methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate?
methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate has a molecular weight of 424.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 178097850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).