4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C27H33F3N8O2 — CID 143578287

About 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 143578287) has the molecular formula C27H33F3N8O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 143578287
• Molecular Formula: C27H33F3N8O2
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.27
• IUPAC Name: 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC4CC[C@H](C(=O)NCC#N)C4)n3)cc2)CC1
• InChI: InChI=1S/C27H33F3N8O2/c1-37-13-9-21(10-14-37)38(2)25(40)17-3-6-19(7-4-17)35-26-33-16-22(27(28,29)30)23(36-26)34-20-8-5-18(15-20)24(39)32-12-11-31/h3-4,6-7,16,18,20-21H,5,8-10,12-15H2,1-2H3,(H,32,39)(H2,33,34,35,36)/t18-,20?/m0/s1
• InChIKey: MYHFGIPSFCSGIE-LROBGIAVSA-N
• XLogP: 3.63
• TPSA: 126.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 143578287) is 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC4CC[C@H](C(=O)NCC#N)C4)n3)cc2)CC1.

What is the InChIKey of 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is MYHFGIPSFCSGIE-LROBGIAVSA-N. The full InChI is InChI=1S/C27H33F3N8O2/c1-37-13-9-21(10-14-37)38(2)25(40)17-3-6-19(7-4-17)35-26-33-16-22(27(28,29)30)23(36-26)34-20-8-5-18(15-20)24(39)32-12-11-31/h3-4,6-7,16,18,20-21H,5,8-10,12-15H2,1-2H3,(H,32,39)(H2,33,34,35,36)/t18-,20?/m0/s1.

What are the key properties of 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 558.61 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(3S)-3-(cyanomethylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 143578287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).