5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide

C24H21F5N6O2 — CID 71247484

About 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide

5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide (PubChem CID 71247484) has the molecular formula C24H21F5N6O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide
• PubChem CID: 71247484
• Molecular Formula: C24H21F5N6O2
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.16
• IUPAC Name: 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide
• SMILES: COc1ccc(C(NC(=O)c2cc(F)c3cnc(NC(C)C(F)(F)F)nc3c2)c2cn[nH]c2C)cc1F
• InChI: InChI=1S/C24H21F5N6O2/c1-11-15(10-31-35-11)21(13-4-5-20(37-3)18(26)6-13)34-22(36)14-7-17(25)16-9-30-23(33-19(16)8-14)32-12(2)24(27,28)29/h4-10,12,21H,1-3H3,(H,31,35)(H,34,36)(H,30,32,33)
• InChIKey: ZQYYOZPOEDLRPC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide?

The IUPAC name of 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide (CID 71247484) is 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide.

What is the SMILES notation for 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide?

The canonical SMILES for 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide is COc1ccc(C(NC(=O)c2cc(F)c3cnc(NC(C)C(F)(F)F)nc3c2)c2cn[nH]c2C)cc1F.

What is the InChIKey of 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide?

The InChIKey is ZQYYOZPOEDLRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N6O2/c1-11-15(10-31-35-11)21(13-4-5-20(37-3)18(26)6-13)34-22(36)14-7-17(25)16-9-30-23(33-19(16)8-14)32-12(2)24(27,28)29/h4-10,12,21H,1-3H3,(H,31,35)(H,34,36)(H,30,32,33).

What are the key properties of 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide?

5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).