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

C27H23F4N5O4 — CID 138504901

IUPACN-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(-c4ccncc4F)ccc3c2=O)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C27H23F4N5O4/c1-16(35-8-10-39-11-9-35)25(37)34-23-13-18(3-5-24(23)40-27(29,30)31)36-15-33-22-12-17(2-4-20(22)26(36)38)19-6-7-32-14-21(19)28/h2-7,12-16H,8-11H2,1H3,(H,34,37)
InChIKeyJCWXCTZQGLREKJ-UHFFFAOYSA-N
MW557.50 g/mol
LogP4.14
Rot. Bonds6

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

N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide (PubChem CID 138504901) has the molecular formula C27H23F4N5O4 and a molecular weight of 557.50 g/mol. Its IUPAC name is N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
PubChem CID138504901
Molecular FormulaC27H23F4N5O4
Molecular Weight557.50 g/mol
Exact Mass557.17
IUPAC NameN-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
SMILESCC(C(=O)Nc1cc(-n2cnc3cc(-c4ccncc4F)ccc3c2=O)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C27H23F4N5O4/c1-16(35-8-10-39-11-9-35)25(37)34-23-13-18(3-5-24(23)40-27(29,30)31)36-15-33-22-12-17(2-4-20(22)26(36)38)19-6-7-32-14-21(19)28/h2-7,12-16H,8-11H2,1H3,(H,34,37)
InChIKeyJCWXCTZQGLREKJ-UHFFFAOYSA-N
XLogP4.14
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
The IUPAC name of N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide (CID 138504901) is N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
The canonical SMILES for N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide is CC(C(=O)Nc1cc(-n2cnc3cc(-c4ccncc4F)ccc3c2=O)ccc1OC(F)(F)F)N1CCOCC1.
What is the InChIKey of N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
The InChIKey is JCWXCTZQGLREKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O4/c1-16(35-8-10-39-11-9-35)25(37)34-23-13-18(3-5-24(23)40-27(29,30)31)36-15-33-22-12-17(2-4-20(22)26(36)38)19-6-7-32-14-21(19)28/h2-7,12-16H,8-11H2,1H3,(H,34,37).
What are the key properties of N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide?
N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide has a molecular weight of 557.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(3-fluoro-4-pyridinyl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 138504901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).