4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane

C58H63F4N13O5 — CID 159046911

About 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane

4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane (PubChem CID 159046911) has the molecular formula C58H63F4N13O5 and a molecular weight of 1098.22 g/mol. Its IUPAC name is 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane.

Molecular Properties

• Compound Name: 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane
• PubChem CID: 159046911
• Molecular Formula: C58H63F4N13O5
• Molecular Weight: 1098.22 g/mol
• Exact Mass: 1097.50
• IUPAC Name: 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane
• SMILES: C.CCc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)cc2)ncn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
• InChI: InChI=1S/C30H28FN7O3.C27H31F3N6O2.CH4/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4;1-3-20-16-25(32-18-31-20)38-23-9-7-21(8-10-23)33-26(37)34-22-6-5-19(24(15-22)27(28,29)30)17-36-13-11-35(4-2)12-14-36;/h5-17H,1-4H3,(H,32,39)(H2,35,36,40);5-10,15-16,18H,3-4,11-14,17H2,1-2H3,(H2,33,34,37);1H4
• InChIKey: JWTRWZPEOIBJGO-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 205.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.22
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane?

The IUPAC name of 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane (CID 159046911) is 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane.

What is the SMILES notation for 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane?

The canonical SMILES for 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane is C.CCc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)cc2)ncn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1.

What is the InChIKey of 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane?

The InChIKey is JWTRWZPEOIBJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O3.C27H31F3N6O2.CH4/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4;1-3-20-16-25(32-18-31-20)38-23-9-7-21(8-10-23)33-26(37)34-22-6-5-19(24(15-22)27(28,29)30)17-36-13-11-35(4-2)12-14-36;/h5-17H,1-4H3,(H,32,39)(H2,35,36,40);5-10,15-16,18H,3-4,11-14,17H2,1-2H3,(H2,33,34,37);1H4.

What are the key properties of 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane?

4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane has a molecular weight of 1098.22 g/mol, XLogP of 12.32, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-ethylpyrimidin-4-yl)oxyphenyl]urea;methane is sourced from PubChem (CID 159046911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).