2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide

C27H22Cl2F2N8O3 — CID 162758171

About 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide (PubChem CID 162758171) has the molecular formula C27H22Cl2F2N8O3 and a molecular weight of 615.43 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide
• PubChem CID: 162758171
• Molecular Formula: C27H22Cl2F2N8O3
• Molecular Weight: 615.43 g/mol
• Exact Mass: 614.12
• IUPAC Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide
• SMILES: Cn1cc2cc(NC(=O)C(Cc3ccc(F)cc3F)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1
• InChI: InChI=1S/C27H22Cl2F2N8O3/c1-36-12-17-8-20(5-6-22(17)34-36)32-27(40)25(9-16-2-4-19(30)11-21(16)31)39-15-41-38(14-42-39)24-10-18(28)3-7-23(24)37-13-26(29)33-35-37/h2-8,10-13,25H,9,14-15H2,1H3,(H,32,40)
• InChIKey: MXBFMHLUMNPMCC-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 102.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.43
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide?

The IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide (CID 162758171) is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide is Cn1cc2cc(NC(=O)C(Cc3ccc(F)cc3F)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1.

What is the InChIKey of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide?

The InChIKey is MXBFMHLUMNPMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F2N8O3/c1-36-12-17-8-20(5-6-22(17)34-36)32-27(40)25(9-16-2-4-19(30)11-21(16)31)39-15-41-38(14-42-39)24-10-18(28)3-7-23(24)37-13-26(29)33-35-37/h2-8,10-13,25H,9,14-15H2,1H3,(H,32,40).

What are the key properties of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide?

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide has a molecular weight of 615.43 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(2,4-difluorophenyl)-N-(2-methylindazol-5-yl)propanamide is sourced from PubChem (CID 162758171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).