4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide

C25H17ClF3N7O3S — CID 162646299

About 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide

4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide (PubChem CID 162646299) has the molecular formula C25H17ClF3N7O3S and a molecular weight of 587.97 g/mol. Its IUPAC name is 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide
• PubChem CID: 162646299
• Molecular Formula: C25H17ClF3N7O3S
• Molecular Weight: 587.97 g/mol
• Exact Mass: 587.08
• IUPAC Name: 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide
• SMILES: Cn1ccc(-c2cc(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c3ncnc(N)c3c2)n1
• InChI: InChI=1S/C25H17ClF3N7O3S/c1-36-7-6-18(34-36)12-8-14-22(31-11-32-24(14)30)15(9-12)25(37)33-23-16(26)3-5-19(21(23)29)35-40(38,39)20-10-13(27)2-4-17(20)28/h2-11,35H,1H3,(H,33,37)(H2,30,31,32)
• InChIKey: PQMPHCIYBWLGSO-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.97
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide?

The IUPAC name of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide (CID 162646299) is 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide.

What is the SMILES notation for 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide?

The canonical SMILES for 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide is Cn1ccc(-c2cc(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c3ncnc(N)c3c2)n1.

What is the InChIKey of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide?

The InChIKey is PQMPHCIYBWLGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N7O3S/c1-36-7-6-18(34-36)12-8-14-22(31-11-32-24(14)30)15(9-12)25(37)33-23-16(26)3-5-19(21(23)29)35-40(38,39)20-10-13(27)2-4-17(20)28/h2-11,35H,1H3,(H,33,37)(H2,30,31,32).

What are the key properties of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide?

4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide has a molecular weight of 587.97 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-3-yl)quinazoline-8-carboxamide is sourced from PubChem (CID 162646299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).