1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate

C62H56F4N14O9 — CID 159759178

About 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate

1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate (PubChem CID 159759178) has the molecular formula C62H56F4N14O9 and a molecular weight of 1217.21 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate
• PubChem CID: 159759178
• Molecular Formula: C62H56F4N14O9
• Molecular Weight: 1217.21 g/mol
• Exact Mass: 1216.43
• IUPAC Name: 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate
• SMILES: COc1cc2ncnc(Oc3cccc(N)c3)c2cc1OC.COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(F)F)nn4-c4ccc(C)nc4)c3)c2cc1OC.Cc1ccc(-n2nc(C(C)(F)F)cc2NC(=O)Oc2ccccc2)cn1
• InChI: InChI=1S/C28H25F2N7O4.C18H16F2N4O2.C16H15N3O3/c1-16-8-9-18(14-31-16)37-25(13-24(36-37)28(2,29)30)35-27(38)34-17-6-5-7-19(10-17)41-26-20-11-22(39-3)23(40-4)12-21(20)32-15-33-26;1-12-8-9-13(11-21-12)24-16(10-15(23-24)18(2,19)20)22-17(25)26-14-6-4-3-5-7-14;1-20-14-7-12-13(8-15(14)21-2)18-9-19-16(12)22-11-5-3-4-10(17)6-11/h5-15H,1-4H3,(H2,34,35,38);3-11H,1-2H3,(H,22,25);3-9H,17H2,1-2H3
• InChIKey: NEQRAQCWLPUBFN-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 273.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.21
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate?

The IUPAC name of 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate (CID 159759178) is 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate.

What is the SMILES notation for 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate?

The canonical SMILES for 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate is COc1cc2ncnc(Oc3cccc(N)c3)c2cc1OC.COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(F)F)nn4-c4ccc(C)nc4)c3)c2cc1OC.Cc1ccc(-n2nc(C(C)(F)F)cc2NC(=O)Oc2ccccc2)cn1.

What is the InChIKey of 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate?

The InChIKey is NEQRAQCWLPUBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O4.C18H16F2N4O2.C16H15N3O3/c1-16-8-9-18(14-31-16)37-25(13-24(36-37)28(2,29)30)35-27(38)34-17-6-5-7-19(10-17)41-26-20-11-22(39-3)23(40-4)12-21(20)32-15-33-26;1-12-8-9-13(11-21-12)24-16(10-15(23-24)18(2,19)20)22-17(25)26-14-6-4-3-5-7-14;1-20-14-7-12-13(8-15(14)21-2)18-9-19-16(12)22-11-5-3-4-10(17)6-11/h5-15H,1-4H3,(H2,34,35,38);3-11H,1-2H3,(H,22,25);3-9H,17H2,1-2H3.

What are the key properties of 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate?

1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate has a molecular weight of 1217.21 g/mol, XLogP of 13.40, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;phenyl N-[3-(1,1-difluoroethyl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 159759178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).