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

C22H14ClF3N4O — CID 155559632

IUPAC4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H14ClF3N4O/c23-18-8-4-13(11-17(18)22(24,25)26)21(31)28-15-5-7-16-19(29-30-20(16)12-15)9-6-14-3-1-2-10-27-14/h1-12H,(H,28,31)(H,29,30)/b9-6+
InChIKeyBGULSICDGYTWLK-RMKNXTFCSA-N
MW442.83 g/mol
LogP6.05
Rot. Bonds4

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

4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155559632) has the molecular formula C22H14ClF3N4O and a molecular weight of 442.83 g/mol. Its IUPAC name is 4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide
PubChem CID155559632
Molecular FormulaC22H14ClF3N4O
Molecular Weight442.83 g/mol
Exact Mass442.08
IUPAC Name4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H14ClF3N4O/c23-18-8-4-13(11-17(18)22(24,25)26)21(31)28-15-5-7-16-19(29-30-20(16)12-15)9-6-14-3-1-2-10-27-14/h1-12H,(H,28,31)(H,29,30)/b9-6+
InChIKeyBGULSICDGYTWLK-RMKNXTFCSA-N
XLogP6.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide (CID 155559632) is 4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BGULSICDGYTWLK-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H14ClF3N4O/c23-18-8-4-13(11-17(18)22(24,25)26)21(31)28-15-5-7-16-19(29-30-20(16)12-15)9-6-14-3-1-2-10-27-14/h1-12H,(H,28,31)(H,29,30)/b9-6+.
What are the key properties of 4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 442.83 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155559632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).