tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate

C28H27ClF2N6O2 — CID 154990644

About tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate

tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate (PubChem CID 154990644) has the molecular formula C28H27ClF2N6O2 and a molecular weight of 553.01 g/mol. Its IUPAC name is tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate
• PubChem CID: 154990644
• Molecular Formula: C28H27ClF2N6O2
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.19
• IUPAC Name: tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate
• SMILES: C=Nc1c(/C(=N/C)N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)cnc(-c2cccc3ccc(F)c(Cl)c23)c1F
• InChI: InChI=1S/C28H27ClF2N6O2/c1-28(2,3)39-27(38)37-12-11-36(15-17(37)13-32)26(34-5)19-14-35-25(23(31)24(19)33-4)18-8-6-7-16-9-10-20(30)22(29)21(16)18/h6-10,14,17H,4,11-12,15H2,1-3,5H3/b34-26-
• InChIKey: HPGSVPAGQUDNPR-CLIDGEQKSA-N
• XLogP: 5.99
• TPSA: 94.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
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-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate (CID 154990644) is tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate is C=Nc1c(/C(=N/C)N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)cnc(-c2cccc3ccc(F)c(Cl)c23)c1F.

What is the InChIKey of tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate?

The InChIKey is HPGSVPAGQUDNPR-CLIDGEQKSA-N. The full InChI is InChI=1S/C28H27ClF2N6O2/c1-28(2,3)39-27(38)37-12-11-36(15-17(37)13-32)26(34-5)19-14-35-25(23(31)24(19)33-4)18-8-6-7-16-9-10-20(30)22(29)21(16)18/h6-10,14,17H,4,11-12,15H2,1-3,5H3/b34-26-.

What are the key properties of tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate?

tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate has a molecular weight of 553.01 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate is sourced from PubChem (CID 154990644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).