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

C21H18ClF3N4 — CID 137012478

IUPAC(4R)-5'-chloro-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)ccc32)cc1
InChIInChI=1S/C21H18ClF3N4/c22-15-5-6-18-16(9-15)20(7-8-26-19-17(20)10-27-28-19)12-29(18)11-13-1-3-14(4-2-13)21(23,24)25/h1-6,9-10H,7-8,11-12H2,(H2,26,27,28)/t20-/m1/s1
InChIKeyVAEIIVFZFJCBLN-HXUWFJFHSA-N
MW418.85 g/mol
LogP5.20
Rot. Bonds2

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

(4R)-5'-chloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] (PubChem CID 137012478) has the molecular formula C21H18ClF3N4 and a molecular weight of 418.85 g/mol. Its IUPAC name is (4R)-5'-chloro-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'-chloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]
PubChem CID137012478
Molecular FormulaC21H18ClF3N4
Molecular Weight418.85 g/mol
Exact Mass418.12
IUPAC Name(4R)-5'-chloro-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)ccc32)cc1
InChIInChI=1S/C21H18ClF3N4/c22-15-5-6-18-16(9-15)20(7-8-26-19-17(20)10-27-28-19)12-29(18)11-13-1-3-14(4-2-13)21(23,24)25/h1-6,9-10H,7-8,11-12H2,(H2,26,27,28)/t20-/m1/s1
InChIKeyVAEIIVFZFJCBLN-HXUWFJFHSA-N
XLogP5.20
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.85
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-5'-chloro-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'-chloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] (CID 137012478) is (4R)-5'-chloro-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'-chloro-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'-chloro-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)ccc32)cc1.
What is the InChIKey of (4R)-5'-chloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]?
The InChIKey is VAEIIVFZFJCBLN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18ClF3N4/c22-15-5-6-18-16(9-15)20(7-8-26-19-17(20)10-27-28-19)12-29(18)11-13-1-3-14(4-2-13)21(23,24)25/h1-6,9-10H,7-8,11-12H2,(H2,26,27,28)/t20-/m1/s1.
What are the key properties of (4R)-5'-chloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole]?
(4R)-5'-chloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] has a molecular weight of 418.85 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5'-chloro-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4,3'-2H-indole] is sourced from PubChem (CID 137012478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).