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

C61H54F6N14O9 — CID 159695260

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

1-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate (PubChem CID 159695260) has the molecular formula C61H54F6N14O9 and a molecular weight of 1241.18 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: 1-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate
• PubChem CID: 159695260
• Molecular Formula: C61H54F6N14O9
• Molecular Weight: 1241.18 g/mol
• Exact Mass: 1240.41
• IUPAC Name: 1-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate
• SMILES: C.CC(F)(F)c1cc(NC(=O)Oc2ccccc2)n(-c2cncc(F)c2)n1.COc1cc2ncnc(Oc3cccc(N)c3)c2cc1OC.COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(F)F)nn4-c4cncc(F)c4)c3)c2cc1OC
• InChI: InChI=1S/C27H22F3N7O4.C17H13F3N4O2.C16H15N3O3.CH4/c1-27(29,30)23-11-24(37(36-23)17-7-15(28)12-31-13-17)35-26(38)34-16-5-4-6-18(8-16)41-25-19-9-21(39-2)22(40-3)10-20(19)32-14-33-25;1-17(19,20)14-8-15(22-16(25)26-13-5-3-2-4-6-13)24(23-14)12-7-11(18)9-21-10-12;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;/h4-14H,1-3H3,(H2,34,35,38);2-10H,1H3,(H,22,25);3-9H,17H2,1-2H3;1H4
• InChIKey: MWXRTIZMFWYDHI-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 273.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.18
LogP ≤ 5	13.70
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-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate?

The IUPAC name of 1-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate (CID 159695260) is 1-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate.

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

The canonical SMILES for 1-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate is C.CC(F)(F)c1cc(NC(=O)Oc2ccccc2)n(-c2cncc(F)c2)n1.COc1cc2ncnc(Oc3cccc(N)c3)c2cc1OC.COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(F)F)nn4-c4cncc(F)c4)c3)c2cc1OC.

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

The InChIKey is MWXRTIZMFWYDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O4.C17H13F3N4O2.C16H15N3O3.CH4/c1-27(29,30)23-11-24(37(36-23)17-7-15(28)12-31-13-17)35-26(38)34-16-5-4-6-18(8-16)41-25-19-9-21(39-2)22(40-3)10-20(19)32-14-33-25;1-17(19,20)14-8-15(22-16(25)26-13-5-3-2-4-6-13)24(23-14)12-7-11(18)9-21-10-12;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;/h4-14H,1-3H3,(H2,34,35,38);2-10H,1H3,(H,22,25);3-9H,17H2,1-2H3;1H4.

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

1-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate has a molecular weight of 1241.18 g/mol, XLogP of 13.70, 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-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;3-(6,7-dimethoxyquinazolin-4-yl)oxyaniline;methane;phenyl N-[3-(1,1-difluoroethyl)-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 159695260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).