(4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]

C21H17Cl2F3N4 — CID 137012452

IUPAC(4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]
SMILESFC(F)(F)c1ccc(CN2C[C@]3(CCNc4[nH]ncc43)c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C21H17Cl2F3N4/c22-16-7-14-18(8-17(16)23)30(10-12-1-3-13(4-2-12)21(24,25)26)11-20(14)5-6-27-19-15(20)9-28-29-19/h1-4,7-9H,5-6,10-11H2,(H2,27,28,29)/t20-/m1/s1
InChIKeyKAKOQOHYXVFGHZ-HXUWFJFHSA-N
MW453.30 g/mol
LogP5.86
Rot. Bonds2

About (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]

(4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] (PubChem CID 137012452) has the molecular formula C21H17Cl2F3N4 and a molecular weight of 453.30 g/mol. Its IUPAC name is (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole].

Molecular Properties

Compound Name(4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]
PubChem CID137012452
Molecular FormulaC21H17Cl2F3N4
Molecular Weight453.30 g/mol
Exact Mass452.08
IUPAC Name(4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]
SMILESFC(F)(F)c1ccc(CN2C[C@]3(CCNc4[nH]ncc43)c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C21H17Cl2F3N4/c22-16-7-14-18(8-17(16)23)30(10-12-1-3-13(4-2-12)21(24,25)26)11-20(14)5-6-27-19-15(20)9-28-29-19/h1-4,7-9H,5-6,10-11H2,(H2,27,28,29)/t20-/m1/s1
InChIKeyKAKOQOHYXVFGHZ-HXUWFJFHSA-N
XLogP5.86
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]?
The IUPAC name of (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] (CID 137012452) is (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole].
What is the SMILES notation for (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]?
The canonical SMILES for (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] is FC(F)(F)c1ccc(CN2C[C@]3(CCNc4[nH]ncc43)c3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]?
The InChIKey is KAKOQOHYXVFGHZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4/c22-16-7-14-18(8-17(16)23)30(10-12-1-3-13(4-2-12)21(24,25)26)11-20(14)5-6-27-19-15(20)9-28-29-19/h1-4,7-9H,5-6,10-11H2,(H2,27,28,29)/t20-/m1/s1.
What are the key properties of (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]?
(4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] has a molecular weight of 453.30 g/mol, XLogP of 5.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5',6'-dichloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] is sourced from PubChem (CID 137012452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).