1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione

C21H14ClF3N4O2 — CID 136934951

IUPAC1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
SMILESO=C1CC2(C(=O)Nc3ccc(C(F)(F)F)cc32)c2cnn(Cc3ccc(Cl)cc3)c2N1
InChIInChI=1S/C21H14ClF3N4O2/c22-13-4-1-11(2-5-13)10-29-18-15(9-26-29)20(8-17(30)28-18)14-7-12(21(23,24)25)3-6-16(14)27-19(20)31/h1-7,9H,8,10H2,(H,27,31)(H,28,30)
InChIKeyCVCZDKDHGFPLQI-UHFFFAOYSA-N
MW446.82 g/mol
LogP4.18
Rot. Bonds2

About 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione

1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione (PubChem CID 136934951) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione.

Molecular Properties

Compound Name1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
PubChem CID136934951
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC Name1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
SMILESO=C1CC2(C(=O)Nc3ccc(C(F)(F)F)cc32)c2cnn(Cc3ccc(Cl)cc3)c2N1
InChIInChI=1S/C21H14ClF3N4O2/c22-13-4-1-11(2-5-13)10-29-18-15(9-26-29)20(8-17(30)28-18)14-7-12(21(23,24)25)3-6-16(14)27-19(20)31/h1-7,9H,8,10H2,(H,27,31)(H,28,30)
InChIKeyCVCZDKDHGFPLQI-UHFFFAOYSA-N
XLogP4.18
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The IUPAC name of 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione (CID 136934951) is 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione.
What is the SMILES notation for 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione is O=C1CC2(C(=O)Nc3ccc(C(F)(F)F)cc32)c2cnn(Cc3ccc(Cl)cc3)c2N1.
What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The InChIKey is CVCZDKDHGFPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c22-13-4-1-11(2-5-13)10-29-18-15(9-26-29)20(8-17(30)28-18)14-7-12(21(23,24)25)3-6-16(14)27-19(20)31/h1-7,9H,8,10H2,(H,27,31)(H,28,30).
What are the key properties of 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione has a molecular weight of 446.82 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione is sourced from PubChem (CID 136934951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).