1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

C25H30BF5N4O2 — CID 90426500

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCC1(C)OB(c2cnc3c(-c4cnn(CC(F)(F)F)c4)cn(CC4CCC(F)(F)CC4)c3c2)OC1(C)C
InChIInChI=1S/C25H30BF5N4O2/c1-22(2)23(3,4)37-26(36-22)18-9-20-21(32-11-18)19(17-10-33-35(13-17)15-25(29,30)31)14-34(20)12-16-5-7-24(27,28)8-6-16/h9-11,13-14,16H,5-8,12,15H2,1-4H3
InChIKeyZYYSWZWJVSUIBS-UHFFFAOYSA-N
MW524.34 g/mol
LogP5.59
Rot. Bonds5

About 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 90426500) has the molecular formula C25H30BF5N4O2 and a molecular weight of 524.34 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
PubChem CID90426500
Molecular FormulaC25H30BF5N4O2
Molecular Weight524.34 g/mol
Exact Mass524.24
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCC1(C)OB(c2cnc3c(-c4cnn(CC(F)(F)F)c4)cn(CC4CCC(F)(F)CC4)c3c2)OC1(C)C
InChIInChI=1S/C25H30BF5N4O2/c1-22(2)23(3,4)37-26(36-22)18-9-20-21(32-11-18)19(17-10-33-35(13-17)15-25(29,30)31)14-34(20)12-16-5-7-24(27,28)8-6-16/h9-11,13-14,16H,5-8,12,15H2,1-4H3
InChIKeyZYYSWZWJVSUIBS-UHFFFAOYSA-N
XLogP5.59
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.34
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 90426500) is 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is CC1(C)OB(c2cnc3c(-c4cnn(CC(F)(F)F)c4)cn(CC4CCC(F)(F)CC4)c3c2)OC1(C)C.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is ZYYSWZWJVSUIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BF5N4O2/c1-22(2)23(3,4)37-26(36-22)18-9-20-21(32-11-18)19(17-10-33-35(13-17)15-25(29,30)31)14-34(20)12-16-5-7-24(27,28)8-6-16/h9-11,13-14,16H,5-8,12,15H2,1-4H3.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 524.34 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90426500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).