2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide

C23H16ClF3N4O — CID 155513862

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C23H16ClF3N4O/c24-19-8-4-14(11-18(19)23(25,26)27)12-22(32)29-16-5-7-17-20(30-31-21(17)13-16)9-6-15-3-1-2-10-28-15/h1-11,13H,12H2,(H,29,32)(H,30,31)/b9-6+
InChIKeyGABYDLKRDNUFQA-RMKNXTFCSA-N
MW456.86 g/mol
LogP5.98
Rot. Bonds5

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide (PubChem CID 155513862) has the molecular formula C23H16ClF3N4O and a molecular weight of 456.86 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide
PubChem CID155513862
Molecular FormulaC23H16ClF3N4O
Molecular Weight456.86 g/mol
Exact Mass456.10
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C23H16ClF3N4O/c24-19-8-4-14(11-18(19)23(25,26)27)12-22(32)29-16-5-7-17-20(30-31-21(17)13-16)9-6-15-3-1-2-10-28-15/h1-11,13H,12H2,(H,29,32)(H,30,31)/b9-6+
InChIKeyGABYDLKRDNUFQA-RMKNXTFCSA-N
XLogP5.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide (CID 155513862) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide is O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide?
The InChIKey is GABYDLKRDNUFQA-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H16ClF3N4O/c24-19-8-4-14(11-18(19)23(25,26)27)12-22(32)29-16-5-7-17-20(30-31-21(17)13-16)9-6-15-3-1-2-10-28-15/h1-11,13H,12H2,(H,29,32)(H,30,31)/b9-6+.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide has a molecular weight of 456.86 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]acetamide is sourced from PubChem (CID 155513862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).