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

C19H18BrF5N4 — CID 90448904

IUPAC6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESFC(F)(F)Cn1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(Br)cnc23)cn1
InChIInChI=1S/C19H18BrF5N4/c20-14-5-16-17(26-7-14)15(13-6-27-29(9-13)11-19(23,24)25)10-28(16)8-12-1-3-18(21,22)4-2-12/h5-7,9-10,12H,1-4,8,11H2
InChIKeyVMNOYXDUASATJK-UHFFFAOYSA-N
MW477.28 g/mol
LogP6.05
Rot. Bonds4

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

6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 90448904) has the molecular formula C19H18BrF5N4 and a molecular weight of 477.28 g/mol. Its IUPAC name is 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
PubChem CID90448904
Molecular FormulaC19H18BrF5N4
Molecular Weight477.28 g/mol
Exact Mass476.06
IUPAC Name6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESFC(F)(F)Cn1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(Br)cnc23)cn1
InChIInChI=1S/C19H18BrF5N4/c20-14-5-16-17(26-7-14)15(13-6-27-29(9-13)11-19(23,24)25)10-28(16)8-12-1-3-18(21,22)4-2-12/h5-7,9-10,12H,1-4,8,11H2
InChIKeyVMNOYXDUASATJK-UHFFFAOYSA-N
XLogP6.05
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.28
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 90448904) is 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is FC(F)(F)Cn1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(Br)cnc23)cn1.
What is the InChIKey of 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is VMNOYXDUASATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF5N4/c20-14-5-16-17(26-7-14)15(13-6-27-29(9-13)11-19(23,24)25)10-28(16)8-12-1-3-18(21,22)4-2-12/h5-7,9-10,12H,1-4,8,11H2.
What are the key properties of 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 477.28 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90448904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).