N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide

C62H60Cl2F6N12O4 — CID 160969924

About N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide

N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide (PubChem CID 160969924) has the molecular formula C62H60Cl2F6N12O4 and a molecular weight of 1222.14 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide
• PubChem CID: 160969924
• Molecular Formula: C62H60Cl2F6N12O4
• Molecular Weight: 1222.14 g/mol
• Exact Mass: 1220.41
• IUPAC Name: N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)C3CCN(C)C3)c2)n1.CCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)C3CCN(C)C3)c2)n1
• InChI: InChI=1S/2C31H30ClF3N6O2/c2*1-4-28-36-14-11-25(38-28)22-6-5-13-37-30(22)43-21-8-9-24(32)26(17-21)39-29(42)23-16-19(31(33,34)35)7-10-27(23)41(3)20-12-15-40(2)18-20/h2*5-11,13-14,16-17,20H,4,12,15,18H2,1-3H3,(H,39,42)
• InChIKey: SYCRHPXWBNYEPW-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 166.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.14
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide (CID 160969924) is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)C3CCN(C)C3)c2)n1.CCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)C3CCN(C)C3)c2)n1.

What is the InChIKey of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide?

The InChIKey is SYCRHPXWBNYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H30ClF3N6O2/c2*1-4-28-36-14-11-25(38-28)22-6-5-13-37-30(22)43-21-8-9-24(32)26(17-21)39-29(42)23-16-19(31(33,34)35)7-10-27(23)41(3)20-12-15-40(2)18-20/h2*5-11,13-14,16-17,20H,4,12,15,18H2,1-3H3,(H,39,42).

What are the key properties of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide?

N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide has a molecular weight of 1222.14 g/mol, XLogP of 13.92, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 160969924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).