6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide

C26H17Cl2F3N4O2S — CID 137090818

IUPAC6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide
SMILESO=C(NS(=O)C(F)(F)F)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl2F3N4O2S/c27-17-8-6-15(7-9-17)14-35-24(20(13-32-35)16-4-2-1-3-5-16)22-19-11-10-18(28)12-21(19)33-23(22)25(36)34-38(37)26(29,30)31/h1-13,33H,14H2,(H,34,36)
InChIKeyBJYLOXHCAAARRM-UHFFFAOYSA-N
MW577.42 g/mol
LogP6.97
Rot. Bonds6

About 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide

6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide (PubChem CID 137090818) has the molecular formula C26H17Cl2F3N4O2S and a molecular weight of 577.42 g/mol. Its IUPAC name is 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide
PubChem CID137090818
Molecular FormulaC26H17Cl2F3N4O2S
Molecular Weight577.42 g/mol
Exact Mass576.04
IUPAC Name6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide
SMILESO=C(NS(=O)C(F)(F)F)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)cnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl2F3N4O2S/c27-17-8-6-15(7-9-17)14-35-24(20(13-32-35)16-4-2-1-3-5-16)22-19-11-10-18(28)12-21(19)33-23(22)25(36)34-38(37)26(29,30)31/h1-13,33H,14H2,(H,34,36)
InChIKeyBJYLOXHCAAARRM-UHFFFAOYSA-N
XLogP6.97
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.42
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide (CID 137090818) is 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide is O=C(NS(=O)C(F)(F)F)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)cnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide?
The InChIKey is BJYLOXHCAAARRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F3N4O2S/c27-17-8-6-15(7-9-17)14-35-24(20(13-32-35)16-4-2-1-3-5-16)22-19-11-10-18(28)12-21(19)33-23(22)25(36)34-38(37)26(29,30)31/h1-13,33H,14H2,(H,34,36).
What are the key properties of 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide?
6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide has a molecular weight of 577.42 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[(4-chlorophenyl)methyl]-4-phenylpyrazol-5-yl]-N-(trifluoromethylsulfinyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 137090818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).