methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate

C25H25F3N4O4 — CID 58967394

IUPACmethyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc3c(C(F)(F)F)cccc3c2=O)nc1
InChIInChI=1S/C25H25F3N4O4/c1-36-24(35)16-10-11-20(29-13-16)31-22(33)19(12-15-6-3-2-4-7-15)32-14-30-21-17(23(32)34)8-5-9-18(21)25(26,27)28/h5,8-11,13-15,19H,2-4,6-7,12H2,1H3,(H,29,31,33)/t19-/m0/s1
InChIKeyPBJVCXNIVKUKLV-IBGZPJMESA-N
MW502.49 g/mol
LogP4.75
Rot. Bonds6

About methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate

methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate (PubChem CID 58967394) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate
PubChem CID58967394
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Namemethyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc3c(C(F)(F)F)cccc3c2=O)nc1
InChIInChI=1S/C25H25F3N4O4/c1-36-24(35)16-10-11-20(29-13-16)31-22(33)19(12-15-6-3-2-4-7-15)32-14-30-21-17(23(32)34)8-5-9-18(21)25(26,27)28/h5,8-11,13-15,19H,2-4,6-7,12H2,1H3,(H,29,31,33)/t19-/m0/s1
InChIKeyPBJVCXNIVKUKLV-IBGZPJMESA-N
XLogP4.75
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

CID 44411452
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CID 15988226
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CID 16047262
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CID 16662689
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CID 44392012
CID 44392012
CID 44411051
CID 44411051
CID 44411054
CID 44411054
CID 44411058
CID 44411058
CID 44411062
CID 44411062
CID 44411068
CID 44411068
CID 44411071
CID 44411071
CID 44411093
CID 44411093

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate (CID 58967394) is methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc3c(C(F)(F)F)cccc3c2=O)nc1.
What is the InChIKey of methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is PBJVCXNIVKUKLV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-36-24(35)16-10-11-20(29-13-16)31-22(33)19(12-15-6-3-2-4-7-15)32-14-30-21-17(23(32)34)8-5-9-18(21)25(26,27)28/h5,8-11,13-15,19H,2-4,6-7,12H2,1H3,(H,29,31,33)/t19-/m0/s1.
What are the key properties of methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 502.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58967394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).