3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H19F4N5O2 — CID 134264869

IUPAC3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C30H19F4N5O2/c1-2-27(40)38-22-5-3-4-17(11-22)24-12-19(10-20-15-35-16-37-28(20)24)23-7-6-18(13-25(23)31)29(41)39-26-14-21(8-9-36-26)30(32,33)34/h2-16H,1H2,(H,38,40)(H,36,39,41)
InChIKeyCREQRNYFYAZIMJ-UHFFFAOYSA-N
MW557.51 g/mol
LogP6.89
Rot. Bonds6

About 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 134264869) has the molecular formula C30H19F4N5O2 and a molecular weight of 557.51 g/mol. Its IUPAC name is 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID134264869
Molecular FormulaC30H19F4N5O2
Molecular Weight557.51 g/mol
Exact Mass557.15
IUPAC Name3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C30H19F4N5O2/c1-2-27(40)38-22-5-3-4-17(11-22)24-12-19(10-20-15-35-16-37-28(20)24)23-7-6-18(13-25(23)31)29(41)39-26-14-21(8-9-36-26)30(32,33)34/h2-16H,1H2,(H,38,40)(H,36,39,41)
InChIKeyCREQRNYFYAZIMJ-UHFFFAOYSA-N
XLogP6.89
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 134264869) is 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)cc3cncnc23)c1.
What is the InChIKey of 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is CREQRNYFYAZIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F4N5O2/c1-2-27(40)38-22-5-3-4-17(11-22)24-12-19(10-20-15-35-16-37-28(20)24)23-7-6-18(13-25(23)31)29(41)39-26-14-21(8-9-36-26)30(32,33)34/h2-16H,1H2,(H,38,40)(H,36,39,41).
What are the key properties of 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 557.51 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 134264869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).