tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C31H39F2N7O4 — CID 137288620

About tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288620) has the molecular formula C31H39F2N7O4 and a molecular weight of 611.69 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 137288620
• Molecular Formula: C31H39F2N7O4
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.30
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1cc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc[nH]c2=O)ccc1C(=O)N1CCC(F)(F)CC1
• InChI: InChI=1S/C31H39F2N7O4/c1-20-19-21(5-6-22(20)27(42)39-17-11-31(32,33)12-18-39)37-25(35)24-23(7-14-36-26(24)41)38-30(8-13-34)9-15-40(16-10-30)28(43)44-29(2,3)4/h5-7,14,19H,8-12,15-18H2,1-4H3,(H2,35,37)(H2,36,38,41)
• InChIKey: BFZDALDRGZHHFE-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 156.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
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-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288620) is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is Cc1cc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc[nH]c2=O)ccc1C(=O)N1CCC(F)(F)CC1.

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

The InChIKey is BFZDALDRGZHHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N7O4/c1-20-19-21(5-6-22(20)27(42)39-17-11-31(32,33)12-18-39)37-25(35)24-23(7-14-36-26(24)41)38-30(8-13-34)9-15-40(16-10-30)28(43)44-29(2,3)4/h5-7,14,19H,8-12,15-18H2,1-4H3,(H2,35,37)(H2,36,38,41).

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

tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 611.69 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).