N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide

C26H25F3N6O4 — CID 138504967

IUPACN-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc3c2=O)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C26H25F3N6O4/c1-16(34-7-9-38-10-8-34)24(36)32-22-12-19(4-6-23(22)39-26(27,28)29)35-15-30-21-11-17(3-5-20(21)25(35)37)18-13-31-33(2)14-18/h3-6,11-16H,7-10H2,1-2H3,(H,32,36)
InChIKeyCJUHIIHOLRZOSV-UHFFFAOYSA-N
MW542.52 g/mol
LogP3.34
Rot. Bonds6

About N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide

N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide (PubChem CID 138504967) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
PubChem CID138504967
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC NameN-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc3c2=O)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C26H25F3N6O4/c1-16(34-7-9-38-10-8-34)24(36)32-22-12-19(4-6-23(22)39-26(27,28)29)35-15-30-21-11-17(3-5-20(21)25(35)37)18-13-31-33(2)14-18/h3-6,11-16H,7-10H2,1-2H3,(H,32,36)
InChIKeyCJUHIIHOLRZOSV-UHFFFAOYSA-N
XLogP3.34
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
The IUPAC name of N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide (CID 138504967) is N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
The canonical SMILES for N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide is CC(C(=O)Nc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc3c2=O)ccc1OC(F)(F)F)N1CCOCC1.
What is the InChIKey of N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
The InChIKey is CJUHIIHOLRZOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-16(34-7-9-38-10-8-34)24(36)32-22-12-19(4-6-23(22)39-26(27,28)29)35-15-30-21-11-17(3-5-20(21)25(35)37)18-13-31-33(2)14-18/h3-6,11-16H,7-10H2,1-2H3,(H,32,36).
What are the key properties of N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide has a molecular weight of 542.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 138504967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).