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

C34H25ClF3N5O2 — CID 50992180

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

4-chloro-N-[3-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 50992180) has the molecular formula C34H25ClF3N5O2 and a molecular weight of 628.05 g/mol. Its IUPAC name is 4-chloro-N-[3-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 50992180
• Molecular Formula: C34H25ClF3N5O2
• Molecular Weight: 628.05 g/mol
• Exact Mass: 627.16
• IUPAC Name: 4-chloro-N-[3-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CNc1cc(-n2cc(-c3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)c3ccc(-c4ccc(OC)cc4)cc32)ncn1
• InChI: InChI=1S/C34H25ClF3N5O2/c1-39-31-17-32(41-19-40-31)43-18-27(26-12-8-21(16-30(26)43)20-6-10-25(45-2)11-7-20)22-4-3-5-24(14-22)42-33(44)23-9-13-29(35)28(15-23)34(36,37)38/h3-19H,1-2H3,(H,42,44)(H,39,40,41)
• InChIKey: FPULKCULMLLYLM-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.05
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[3-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 50992180) is 4-chloro-N-[3-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for 4-chloro-N-[3-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]phenyl]-3-(trifluoromethyl)benzamide is CNc1cc(-n2cc(-c3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)c3ccc(-c4ccc(OC)cc4)cc32)ncn1.

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

The InChIKey is FPULKCULMLLYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClF3N5O2/c1-39-31-17-32(41-19-40-31)43-18-27(26-12-8-21(16-30(26)43)20-6-10-25(45-2)11-7-20)22-4-3-5-24(14-22)42-33(44)23-9-13-29(35)28(15-23)34(36,37)38/h3-19H,1-2H3,(H,42,44)(H,39,40,41).

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

4-chloro-N-[3-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 628.05 g/mol, XLogP of 8.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 50992180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).