ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate

C23H21FN6O5 — CID 118172470

IUPACethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)on1
InChIInChI=1S/C23H21FN6O5/c1-4-34-23(33)19-8-14(35-29-19)10-30-12(3)20(11(2)28-30)27-22(32)16-9-18(21(25)31)26-17-7-13(24)5-6-15(16)17/h5-9H,4,10H2,1-3H3,(H2,25,31)(H,27,32)
InChIKeyFJBSXDUOMROBQR-UHFFFAOYSA-N
MW480.46 g/mol
LogP2.75
Rot. Bonds7

About ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate

ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate (PubChem CID 118172470) has the molecular formula C23H21FN6O5 and a molecular weight of 480.46 g/mol. Its IUPAC name is ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate
PubChem CID118172470
Molecular FormulaC23H21FN6O5
Molecular Weight480.46 g/mol
Exact Mass480.16
IUPAC Nameethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)on1
InChIInChI=1S/C23H21FN6O5/c1-4-34-23(33)19-8-14(35-29-19)10-30-12(3)20(11(2)28-30)27-22(32)16-9-18(21(25)31)26-17-7-13(24)5-6-15(16)17/h5-9H,4,10H2,1-3H3,(H2,25,31)(H,27,32)
InChIKeyFJBSXDUOMROBQR-UHFFFAOYSA-N
XLogP2.75
TPSA155.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

4-N-[3,5-dimethyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171878
2-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171978
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 126561323
4-N-[5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770586
7-fluoro-4-N-[5-methyl-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126512493
6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171983
7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172414
2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171660
5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 46246339
4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 145209156
4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 126561232

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate (CID 118172470) is ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(Cn2nc(C)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)on1.
What is the InChIKey of ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate?
The InChIKey is FJBSXDUOMROBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O5/c1-4-34-23(33)19-8-14(35-29-19)10-30-12(3)20(11(2)28-30)27-22(32)16-9-18(21(25)31)26-17-7-13(24)5-6-15(16)17/h5-9H,4,10H2,1-3H3,(H2,25,31)(H,27,32).
What are the key properties of ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate has a molecular weight of 480.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[(2-carbamoyl-7-fluoroquinoline-4-carbonyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 118172470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).