3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide

C30H30F3N7O — CID 155688881

About 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide

3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide (PubChem CID 155688881) has the molecular formula C30H30F3N7O and a molecular weight of 561.61 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 155688881
• Molecular Formula: C30H30F3N7O
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.25
• IUPAC Name: 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide
• SMILES: CCN1CCCC(c2cc(C(=O)Nc3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C30H30F3N7O/c1-3-40-11-5-7-21(18-40)22-12-23(14-24(13-22)30(31,32)33)28(41)37-25-15-27(19(2)36-17-25)39-29-35-10-8-26(38-29)20-6-4-9-34-16-20/h4,6,8-10,12-17,21H,3,5,7,11,18H2,1-2H3,(H,37,41)(H,35,38,39)
• InChIKey: WZCIZSMSVSTSDH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide (CID 155688881) is 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide is CCN1CCCC(c2cc(C(=O)Nc3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)C1.

What is the InChIKey of 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide?

The InChIKey is WZCIZSMSVSTSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O/c1-3-40-11-5-7-21(18-40)22-12-23(14-24(13-22)30(31,32)33)28(41)37-25-15-27(19(2)36-17-25)39-29-35-10-8-26(38-29)20-6-4-9-34-16-20/h4,6,8-10,12-17,21H,3,5,7,11,18H2,1-2H3,(H,37,41)(H,35,38,39).

What are the key properties of 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide?

3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 561.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylpiperidin-3-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155688881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).