tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

C30H30ClF3N4O4 — CID 122574110

About tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 122574110) has the molecular formula C30H30ClF3N4O4 and a molecular weight of 603.04 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
• PubChem CID: 122574110
• Molecular Formula: C30H30ClF3N4O4
• Molecular Weight: 603.04 g/mol
• Exact Mass: 602.19
• IUPAC Name: tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C4(C#N)CC(F)(F)C4)c3o2)C(C)(C)C1
• InChI: InChI=1S/C30H30ClF3N4O4/c1-27(2,3)42-26(40)37-8-9-38(28(4,5)16-37)25(39)23-12-22-24(41-23)18(29(15-35)13-30(33,34)14-29)11-21(36-22)17-6-7-19(31)20(32)10-17/h6-7,10-12H,8-9,13-14,16H2,1-5H3
• InChIKey: ZLDQNVATQFUAQH-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 99.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.04
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (CID 122574110) is tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C4(C#N)CC(F)(F)C4)c3o2)C(C)(C)C1.

What is the InChIKey of tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

The InChIKey is ZLDQNVATQFUAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O4/c1-27(2,3)42-26(40)37-8-9-38(28(4,5)16-37)25(39)23-12-22-24(41-23)18(29(15-35)13-30(33,34)14-29)11-21(36-22)17-6-7-19(31)20(32)10-17/h6-7,10-12H,8-9,13-14,16H2,1-5H3.

What are the key properties of tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 603.04 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(4-chloro-3-fluorophenyl)-7-(1-cyano-3,3-difluorocyclobutyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 122574110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).