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

C32H44F2N6O3 — CID 139304530

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

tert-butyl 4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate (PubChem CID 139304530) has the molecular formula C32H44F2N6O3 and a molecular weight of 598.74 g/mol. Its IUPAC name is tert-butyl 4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate
• PubChem CID: 139304530
• Molecular Formula: C32H44F2N6O3
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.34
• IUPAC Name: tert-butyl 4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate
• SMILES: C=C1NC=CC(NC2(CC)CCN(C(=O)OC(C)(C)C)CC2)=C1/C(N)=N/c1ccc(C(=O)N2CCC(F)(F)CC2)c(C)c1
• InChI: InChI=1S/C32H44F2N6O3/c1-7-31(11-16-40(17-12-31)29(42)43-30(4,5)6)38-25-10-15-36-22(3)26(25)27(35)37-23-8-9-24(21(2)20-23)28(41)39-18-13-32(33,34)14-19-39/h8-10,15,20,36,38H,3,7,11-14,16-19H2,1-2,4-6H3,(H2,35,37)
• InChIKey: TVFVNMODBXGTPD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 112.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate (CID 139304530) is tert-butyl 4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate is C=C1NC=CC(NC2(CC)CCN(C(=O)OC(C)(C)C)CC2)=C1/C(N)=N/c1ccc(C(=O)N2CCC(F)(F)CC2)c(C)c1.

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

The InChIKey is TVFVNMODBXGTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2N6O3/c1-7-31(11-16-40(17-12-31)29(42)43-30(4,5)6)38-25-10-15-36-22(3)26(25)27(35)37-23-8-9-24(21(2)20-23)28(41)39-18-13-32(33,34)14-19-39/h8-10,15,20,36,38H,3,7,11-14,16-19H2,1-2,4-6H3,(H2,35,37).

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

tert-butyl 4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate has a molecular weight of 598.74 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[N'-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylphenyl]carbamimidoyl]-2-methylidene-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 139304530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).