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

C27H23Cl2FN8O3 — CID 162758165

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

(2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide (PubChem CID 162758165) has the molecular formula C27H23Cl2FN8O3 and a molecular weight of 597.44 g/mol. Its IUPAC name is (2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
• PubChem CID: 162758165
• Molecular Formula: C27H23Cl2FN8O3
• Molecular Weight: 597.44 g/mol
• Exact Mass: 596.13
• IUPAC Name: (2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
• SMILES: Cn1cc2cc(NC(=O)[C@H](Cc3ccc(F)cc3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1
• InChI: InChI=1S/C27H23Cl2FN8O3/c1-35-13-18-11-21(7-8-22(18)33-35)31-27(39)25(10-17-2-5-20(30)6-3-17)38-16-40-37(15-41-38)24-12-19(28)4-9-23(24)36-14-26(29)32-34-36/h2-9,11-14,25H,10,15-16H2,1H3,(H,31,39)/t25-/m0/s1
• InChIKey: KLIPWIRYYQJFDF-VWLOTQADSA-N
• XLogP: 4.75
• TPSA: 102.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.44
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide (CID 162758165) is (2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide.

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

The canonical SMILES for (2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide is Cn1cc2cc(NC(=O)[C@H](Cc3ccc(F)cc3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1.

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

The InChIKey is KLIPWIRYYQJFDF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23Cl2FN8O3/c1-35-13-18-11-21(7-8-22(18)33-35)31-27(39)25(10-17-2-5-20(30)6-3-17)38-16-40-37(15-41-38)24-12-19(28)4-9-23(24)36-14-26(29)32-34-36/h2-9,11-14,25H,10,15-16H2,1H3,(H,31,39)/t25-/m0/s1.

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

(2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide has a molecular weight of 597.44 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide is sourced from PubChem (CID 162758165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).