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

C21H15F3N4O2 — CID 135941040

IUPAC(4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
SMILESCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C21H15F3N4O2/c1-27-16-5-3-2-4-14(16)20(19(27)30)10-17(29)26-18-15(20)11-25-28(18)13-8-6-12(7-9-13)21(22,23)24/h2-9,11H,10H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyOFDVESYKBZSAML-FQEVSTJZSA-N
MW412.37 g/mol
LogP3.50
Rot. Bonds1

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

(4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (PubChem CID 135941040) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is (4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.

Molecular Properties

Compound Name(4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
PubChem CID135941040
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name(4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
SMILESCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C21H15F3N4O2/c1-27-16-5-3-2-4-14(16)20(19(27)30)10-17(29)26-18-15(20)11-25-28(18)13-8-6-12(7-9-13)21(22,23)24/h2-9,11H,10H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyOFDVESYKBZSAML-FQEVSTJZSA-N
XLogP3.50
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The IUPAC name of (4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (CID 135941040) is (4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.
What is the SMILES notation for (4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The canonical SMILES for (4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is CN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of (4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The InChIKey is OFDVESYKBZSAML-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-27-16-5-3-2-4-14(16)20(19(27)30)10-17(29)26-18-15(20)11-25-28(18)13-8-6-12(7-9-13)21(22,23)24/h2-9,11H,10H2,1H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
(4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione has a molecular weight of 412.37 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-methyl-1-[4-(trifluoromethyl)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is sourced from PubChem (CID 135941040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).