tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate

C36H42F3N7O3 — CID 137288601

About tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 137288601) has the molecular formula C36H42F3N7O3 and a molecular weight of 677.77 g/mol. Its IUPAC name is tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate
• PubChem CID: 137288601
• Molecular Formula: C36H42F3N7O3
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.33
• IUPAC Name: tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3(C(F)(F)F)CCN(Cc4ccccc4)C3)cc2)CC1
• InChI: InChI=1S/C36H42F3N7O3/c1-33(2,3)49-32(48)46-21-15-34(14-18-40,16-22-46)44-28-13-19-42-31(47)29(28)30(41)43-27-11-9-26(10-12-27)35(36(37,38)39)17-20-45(24-35)23-25-7-5-4-6-8-25/h4-13,19H,14-17,20-24H2,1-3H3,(H2,41,43)(H2,42,44,47)
• InChIKey: OPHFHIYEQWXMMW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 139.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	6.21
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-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate (CID 137288601) is tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3(C(F)(F)F)CCN(Cc4ccccc4)C3)cc2)CC1.

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

The InChIKey is OPHFHIYEQWXMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N7O3/c1-33(2,3)49-32(48)46-21-15-34(14-18-40,16-22-46)44-28-13-19-42-31(47)29(28)30(41)43-27-11-9-26(10-12-27)35(36(37,38)39)17-20-45(24-35)23-25-7-5-4-6-8-25/h4-13,19H,14-17,20-24H2,1-3H3,(H2,41,43)(H2,42,44,47).

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

tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 677.77 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 137288601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).