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

C20H12ClF3N4O3 — CID 135953467

IUPAC(3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
SMILESO=C1C[C@@]2(C(=O)Nc3c(Cl)cccc32)c2cnn(-c3ccc(OC(F)(F)F)cc3)c2N1
InChIInChI=1S/C20H12ClF3N4O3/c21-14-3-1-2-12-16(14)27-18(30)19(12)8-15(29)26-17-13(19)9-25-28(17)10-4-6-11(7-5-10)31-20(22,23)24/h1-7,9H,8H2,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyXSXLAFJSBRAARL-IBGZPJMESA-N
MW448.79 g/mol
LogP4.00
Rot. Bonds2

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

(3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione (PubChem CID 135953467) has the molecular formula C20H12ClF3N4O3 and a molecular weight of 448.79 g/mol. Its IUPAC name is (3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione.

Molecular Properties

Compound Name(3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
PubChem CID135953467
Molecular FormulaC20H12ClF3N4O3
Molecular Weight448.79 g/mol
Exact Mass448.06
IUPAC Name(3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
SMILESO=C1C[C@@]2(C(=O)Nc3c(Cl)cccc32)c2cnn(-c3ccc(OC(F)(F)F)cc3)c2N1
InChIInChI=1S/C20H12ClF3N4O3/c21-14-3-1-2-12-16(14)27-18(30)19(12)8-15(29)26-17-13(19)9-25-28(17)10-4-6-11(7-5-10)31-20(22,23)24/h1-7,9H,8H2,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyXSXLAFJSBRAARL-IBGZPJMESA-N
XLogP4.00
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.79
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-7-chloro-1'-phenylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135902237
(3S)-7-chloro-1'-phenylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135902236
(3R)-5-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135953418
(3S)-7-chloro-1'-(2-methylphenyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135950726
(3S)-4-chloro-1'-(4-methoxyphenyl)spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135950697
1'-ethyl-1-[4-(trifluoromethoxy)phenyl]spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135655611
(3R)-1'-(3,5-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135940703
(3S)-1'-tert-butyl-7-methylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135953608
(3R)-1'-[(2-chlorophenyl)methyl]-7-methylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135953827
1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135654613
1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135655777
(4S)-7'-chloro-1-(3,4-dimethylphenyl)-1'-ethylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135953756

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The IUPAC name of (3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione (CID 135953467) is (3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione.
What is the SMILES notation for (3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The canonical SMILES for (3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione is O=C1C[C@@]2(C(=O)Nc3c(Cl)cccc32)c2cnn(-c3ccc(OC(F)(F)F)cc3)c2N1.
What is the InChIKey of (3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The InChIKey is XSXLAFJSBRAARL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H12ClF3N4O3/c21-14-3-1-2-12-16(14)27-18(30)19(12)8-15(29)26-17-13(19)9-25-28(17)10-4-6-11(7-5-10)31-20(22,23)24/h1-7,9H,8H2,(H,26,29)(H,27,30)/t19-/m0/s1.
What are the key properties of (3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
(3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione has a molecular weight of 448.79 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-1'-[4-(trifluoromethoxy)phenyl]spiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione is sourced from PubChem (CID 135953467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).