2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide

C22H16Cl2F2N8O3 — CID 170057521

IUPAC2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide
SMILESO=C(CN1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O)Nc1ccc2nn(C(F)F)cc2c1
InChIInChI=1S/C22H16Cl2F2N8O3/c23-13-1-4-16(33-8-18(24)28-30-33)17(6-13)32-11-20(36)31(10-21(32)37)9-19(35)27-14-2-3-15-12(5-14)7-34(29-15)22(25)26/h1-8,22H,9-11H2,(H,27,35)
InChIKeyWEZNKZQYGQNVIX-UHFFFAOYSA-N
MW549.33 g/mol
LogP3.13
Rot. Bonds6

About 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide (PubChem CID 170057521) has the molecular formula C22H16Cl2F2N8O3 and a molecular weight of 549.33 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide
PubChem CID170057521
Molecular FormulaC22H16Cl2F2N8O3
Molecular Weight549.33 g/mol
Exact Mass548.07
IUPAC Name2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide
SMILESO=C(CN1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O)Nc1ccc2nn(C(F)F)cc2c1
InChIInChI=1S/C22H16Cl2F2N8O3/c23-13-1-4-16(33-8-18(24)28-30-33)17(6-13)32-11-20(36)31(10-21(32)37)9-19(35)27-14-2-3-15-12(5-14)7-34(29-15)22(25)26/h1-8,22H,9-11H2,(H,27,35)
InChIKeyWEZNKZQYGQNVIX-UHFFFAOYSA-N
XLogP3.13
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide?
The IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide (CID 170057521) is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide.
What is the SMILES notation for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide?
The canonical SMILES for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide is O=C(CN1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O)Nc1ccc2nn(C(F)F)cc2c1.
What is the InChIKey of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide?
The InChIKey is WEZNKZQYGQNVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N8O3/c23-13-1-4-16(33-8-18(24)28-30-33)17(6-13)32-11-20(36)31(10-21(32)37)9-19(35)27-14-2-3-15-12(5-14)7-34(29-15)22(25)26/h1-8,22H,9-11H2,(H,27,35).
What are the key properties of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide?
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide has a molecular weight of 549.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]acetamide is sourced from PubChem (CID 170057521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).