2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide

C22H17BrF3N5O3 — CID 130301915

IUPAC2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC1N(C(=O)c2ccc3[nH]ncc3c2)CC12C(=O)Nc1cccc(Br)c12)NCC(F)(F)F
InChIInChI=1S/C22H17BrF3N5O3/c23-13-2-1-3-15-18(13)21(20(34)29-15)10-31(16(21)7-17(32)27-9-22(24,25)26)19(33)11-4-5-14-12(6-11)8-28-30-14/h1-6,8,16H,7,9-10H2,(H,27,32)(H,28,30)(H,29,34)
InChIKeyZDGYRPSNFYWSET-UHFFFAOYSA-N
MW536.31 g/mol
LogP3.11
Rot. Bonds4

About 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130301915) has the molecular formula C22H17BrF3N5O3 and a molecular weight of 536.31 g/mol. Its IUPAC name is 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID130301915
Molecular FormulaC22H17BrF3N5O3
Molecular Weight536.31 g/mol
Exact Mass535.05
IUPAC Name2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC1N(C(=O)c2ccc3[nH]ncc3c2)CC12C(=O)Nc1cccc(Br)c12)NCC(F)(F)F
InChIInChI=1S/C22H17BrF3N5O3/c23-13-2-1-3-15-18(13)21(20(34)29-15)10-31(16(21)7-17(32)27-9-22(24,25)26)19(33)11-4-5-14-12(6-11)8-28-30-14/h1-6,8,16H,7,9-10H2,(H,27,32)(H,28,30)(H,29,34)
InChIKeyZDGYRPSNFYWSET-UHFFFAOYSA-N
XLogP3.11
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.31
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130301915) is 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CC1N(C(=O)c2ccc3[nH]ncc3c2)CC12C(=O)Nc1cccc(Br)c12)NCC(F)(F)F.
What is the InChIKey of 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZDGYRPSNFYWSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N5O3/c23-13-2-1-3-15-18(13)21(20(34)29-15)10-31(16(21)7-17(32)27-9-22(24,25)26)19(33)11-4-5-14-12(6-11)8-28-30-14/h1-6,8,16H,7,9-10H2,(H,27,32)(H,28,30)(H,29,34).
What are the key properties of 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 536.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1'-(1H-indazole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-azetidine]-2'-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130301915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).