N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide

C28H23F4N5O4 — CID 138516387

About N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide

N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide (PubChem CID 138516387) has the molecular formula C28H23F4N5O4 and a molecular weight of 569.52 g/mol. Its IUPAC name is N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
• PubChem CID: 138516387
• Molecular Formula: C28H23F4N5O4
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
• SMILES: O=C(Nc1cc(-n2cnc3cc(-c4cncc(F)c4)ccc3c2=O)ccc1OC(F)(F)F)C1(N2CCOCC2)CC1
• InChI: InChI=1S/C28H23F4N5O4/c29-19-11-18(14-33-15-19)17-1-3-21-22(12-17)34-16-37(25(21)38)20-2-4-24(41-28(30,31)32)23(13-20)35-26(39)27(5-6-27)36-7-9-40-10-8-36/h1-4,11-16H,5-10H2,(H,35,39)
• InChIKey: DHVZNTNLRSIMAU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?

The IUPAC name of N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide (CID 138516387) is N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?

The canonical SMILES for N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide is O=C(Nc1cc(-n2cnc3cc(-c4cncc(F)c4)ccc3c2=O)ccc1OC(F)(F)F)C1(N2CCOCC2)CC1.

What is the InChIKey of N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?

The InChIKey is DHVZNTNLRSIMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O4/c29-19-11-18(14-33-15-19)17-1-3-21-22(12-17)34-16-37(25(21)38)20-2-4-24(41-28(30,31)32)23(13-20)35-26(39)27(5-6-27)36-7-9-40-10-8-36/h1-4,11-16H,5-10H2,(H,35,39).

What are the key properties of N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide?

N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide has a molecular weight of 569.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 138516387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).