tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

C30H29Cl2F3N6O4 — CID 90187468

About tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 90187468) has the molecular formula C30H29Cl2F3N6O4 and a molecular weight of 665.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• PubChem CID: 90187468
• Molecular Formula: C30H29Cl2F3N6O4
• Molecular Weight: 665.50 g/mol
• Exact Mass: 664.16
• IUPAC Name: tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(Cc4c(Cl)cccc4Cl)cc4cn[nH]c(=O)c34)c(OC(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H29Cl2F3N6O4/c1-29(2,3)45-28(43)41-11-9-40(10-12-41)19-7-8-23(24(15-19)44-30(33,34)35)38-26-25-17(16-36-39-27(25)42)13-18(37-26)14-20-21(31)5-4-6-22(20)32/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,37,38)(H,39,42)
• InChIKey: AXWCRCWQXSLOBB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.50
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (CID 90187468) is tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(Cc4c(Cl)cccc4Cl)cc4cn[nH]c(=O)c34)c(OC(F)(F)F)c2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

The InChIKey is AXWCRCWQXSLOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F3N6O4/c1-29(2,3)45-28(43)41-11-9-40(10-12-41)19-7-8-23(24(15-19)44-30(33,34)35)38-26-25-17(16-36-39-27(25)42)13-18(37-26)14-20-21(31)5-4-6-22(20)32/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,37,38)(H,39,42).

What are the key properties of tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 665.50 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[7-[(2,6-dichlorophenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]amino]-3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90187468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).