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

C25H22Cl2F2N10O3 — CID 162758093

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

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-[1-(difluoromethyl)pyrazol-3-yl]-N-(2-methylindazol-5-yl)propanamide (PubChem CID 162758093) has the molecular formula C25H22Cl2F2N10O3 and a molecular weight of 619.42 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-[1-(difluoromethyl)pyrazol-3-yl]-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-[1-(difluoromethyl)pyrazol-3-yl]-N-(2-methylindazol-5-yl)propanamide
• PubChem CID: 162758093
• Molecular Formula: C25H22Cl2F2N10O3
• Molecular Weight: 619.42 g/mol
• Exact Mass: 618.12
• IUPAC Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-[1-(difluoromethyl)pyrazol-3-yl]-N-(2-methylindazol-5-yl)propanamide
• SMILES: Cn1cc2cc(NC(=O)C(Cc3ccn(C(F)F)n3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1
• InChI: InChI=1S/C25H22Cl2F2N10O3/c1-35-11-15-8-17(3-4-19(15)33-35)30-24(40)22(10-18-6-7-36(32-18)25(28)29)39-14-41-38(13-42-39)21-9-16(26)2-5-20(21)37-12-23(27)31-34-37/h2-9,11-12,22,25H,10,13-14H2,1H3,(H,30,40)
• InChIKey: PTXVHTAAWDLOBV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.42
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[1-(difluoromethyl)pyrazol-3-yl]-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-[1-(difluoromethyl)pyrazol-3-yl]-N-(2-methylindazol-5-yl)propanamide (CID 162758093) is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-[1-(difluoromethyl)pyrazol-3-yl]-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-[1-(difluoromethyl)pyrazol-3-yl]-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-[1-(difluoromethyl)pyrazol-3-yl]-N-(2-methylindazol-5-yl)propanamide is Cn1cc2cc(NC(=O)C(Cc3ccn(C(F)F)n3)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-[1-(difluoromethyl)pyrazol-3-yl]-N-(2-methylindazol-5-yl)propanamide?

The InChIKey is PTXVHTAAWDLOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F2N10O3/c1-35-11-15-8-17(3-4-19(15)33-35)30-24(40)22(10-18-6-7-36(32-18)25(28)29)39-14-41-38(13-42-39)21-9-16(26)2-5-20(21)37-12-23(27)31-34-37/h2-9,11-12,22,25H,10,13-14H2,1H3,(H,30,40).

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

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-[1-(difluoromethyl)pyrazol-3-yl]-N-(2-methylindazol-5-yl)propanamide has a molecular weight of 619.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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-[1-(difluoromethyl)pyrazol-3-yl]-N-(2-methylindazol-5-yl)propanamide is sourced from PubChem (CID 162758093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).