tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C26H31F3N6O4 — CID 137288592

About tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288592) has the molecular formula C26H31F3N6O4 and a molecular weight of 548.57 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 137288592
• Molecular Formula: C26H31F3N6O4
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.24
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc([C@@H](O)C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C26H31F3N6O4/c1-24(2,3)39-23(38)35-14-10-25(9-12-30,11-15-35)34-18-8-13-32-22(37)19(18)21(31)33-17-6-4-16(5-7-17)20(36)26(27,28)29/h4-8,13,20,36H,9-11,14-15H2,1-3H3,(H2,31,33)(H2,32,34,37)/t20-/m1/s1
• InChIKey: QRNZENHSRRADRS-HXUWFJFHSA-N
• XLogP: 4.10
• TPSA: 156.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288592) is tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc([C@@H](O)C(F)(F)F)cc2)CC1.

What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is QRNZENHSRRADRS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31F3N6O4/c1-24(2,3)39-23(38)35-14-10-25(9-12-30,11-15-35)34-18-8-13-32-22(37)19(18)21(31)33-17-6-4-16(5-7-17)20(36)26(27,28)29/h4-8,13,20,36H,9-11,14-15H2,1-3H3,(H2,31,33)(H2,32,34,37)/t20-/m1/s1.

What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 548.57 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).