N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

C₃₈H₃₃F₃N₆O₃ — CID 50992088

About N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 50992088) has the molecular formula C₃₈H₃₃F₃N₆O₃ and a molecular weight of 678.72 g/mol. Its IUPAC name is N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• PubChem CID: 50992088
• Molecular Formula: C₃₈H₃₃F₃N₆O₃
• Molecular Weight: 678.72 g/mol
• Exact Mass: 678.26
• IUPAC Name: N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• SMILES: CNc1cc(-n2cc(-c3ccc(OC)cc3)c3ccc(-c4cccc(NC(=O)c5cc(N6CCOCC6)cc(C(F)(F)F)c5)c4)cc32)ncn1
• InChI: InChI=1S/C38H33F3N6O3/c1-42-35-21-36(44-23-43-35)47-22-33(24-6-9-31(49-2)10-7-24)32-11-8-26(19-34(32)47)25-4-3-5-29(17-25)45-37(48)27-16-28(38(39,40)41)20-30(18-27)46-12-14-50-15-13-46/h3-11,16-23H,12-15H2,1-2H3,(H,45,48)(H,42,43,44)
• InChIKey: RWPCKDDLOBIFKX-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 50992088) is N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is CNc1cc(-n2cc(-c3ccc(OC)cc3)c3ccc(-c4cccc(NC(=O)c5cc(N6CCOCC6)cc(C(F)(F)F)c5)c4)cc32)ncn1.

What is the InChIKey of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The InChIKey is RWPCKDDLOBIFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N6O3/c1-42-35-21-36(44-23-43-35)47-22-33(24-6-9-31(49-2)10-7-24)32-11-8-26(19-34(32)47)25-4-3-5-29(17-25)45-37(48)27-16-28(38(39,40)41)20-30(18-27)46-12-14-50-15-13-46/h3-11,16-23H,12-15H2,1-2H3,(H,45,48)(H,42,43,44).

What are the key properties of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 678.72 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 50992088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50992088 — identifiers, structure, computed properties (public domain)

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