7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine

C21H14ClF4N5O2 — CID 177254503

About 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine

7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine (PubChem CID 177254503) has the molecular formula C21H14ClF4N5O2 and a molecular weight of 479.82 g/mol. Its IUPAC name is 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine
• PubChem CID: 177254503
• Molecular Formula: C21H14ClF4N5O2
• Molecular Weight: 479.82 g/mol
• Exact Mass: 479.08
• IUPAC Name: 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine
• SMILES: Nc1ncnc2cc(C#CC3(C(F)(F)F)CCN(c4cccc(Cl)c4F)C3)c([N+](=O)[O-])cc12
• InChI: InChI=1S/C21H14ClF4N5O2/c22-14-2-1-3-16(18(14)23)30-7-6-20(10-30,21(24,25)26)5-4-12-8-15-13(9-17(12)31(32)33)19(27)29-11-28-15/h1-3,8-9,11H,6-7,10H2,(H2,27,28,29)
• InChIKey: DXBJNGGBEOZNKP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 98.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.82
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine?

The IUPAC name of 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine (CID 177254503) is 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine.

What is the SMILES notation for 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine?

The canonical SMILES for 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine is Nc1ncnc2cc(C#CC3(C(F)(F)F)CCN(c4cccc(Cl)c4F)C3)c([N+](=O)[O-])cc12.

What is the InChIKey of 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine?

The InChIKey is DXBJNGGBEOZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O2/c22-14-2-1-3-16(18(14)23)30-7-6-20(10-30,21(24,25)26)5-4-12-8-15-13(9-17(12)31(32)33)19(27)29-11-28-15/h1-3,8-9,11H,6-7,10H2,(H2,27,28,29).

What are the key properties of 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine?

7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine has a molecular weight of 479.82 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[1-(3-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 177254503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).