3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine

C26H26F3N5O — CID 50898349

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
SMILESCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCCc2c1n[nH]c2-c1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C26H26F3N5O/c1-4-21(17-10-19(27)24(29)20(28)11-17)34-9-5-6-18-25(31-32-26(18)34)16-7-8-22(23(12-16)35-3)33-13-15(2)30-14-33/h7-8,10-14,21H,4-6,9H2,1-3H3,(H,31,32)/t21-/m0/s1
InChIKeyRYBOOAKEZKQWGG-NRFANRHFSA-N
MW481.52 g/mol
LogP5.90
Rot. Bonds6

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine (PubChem CID 50898349) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
PubChem CID50898349
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
SMILESCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCCc2c1n[nH]c2-c1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C26H26F3N5O/c1-4-21(17-10-19(27)24(29)20(28)11-17)34-9-5-6-18-25(31-32-26(18)34)16-7-8-22(23(12-16)35-3)33-13-15(2)30-14-33/h7-8,10-14,21H,4-6,9H2,1-3H3,(H,31,32)/t21-/m0/s1
InChIKeyRYBOOAKEZKQWGG-NRFANRHFSA-N
XLogP5.90
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine (CID 50898349) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine is CC[C@@H](c1cc(F)c(F)c(F)c1)N1CCCc2c1n[nH]c2-c1ccc(-n2cnc(C)c2)c(OC)c1.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine?
The InChIKey is RYBOOAKEZKQWGG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-4-21(17-10-19(27)24(29)20(28)11-17)34-9-5-6-18-25(31-32-26(18)34)16-7-8-22(23(12-16)35-3)33-13-15(2)30-14-33/h7-8,10-14,21H,4-6,9H2,1-3H3,(H,31,32)/t21-/m0/s1.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine has a molecular weight of 481.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine is sourced from PubChem (CID 50898349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).