6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine

C19H18BrF5N4 — CID 90426013

IUPAC6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine
SMILESFC(F)(F)Cc1[nH]ncc1-c1c[nH]c2c(CC3CCC(F)(F)CC3)c(Br)cnc12
InChIInChI=1S/C19H18BrF5N4/c20-14-9-27-17-13(12-8-28-29-15(12)6-19(23,24)25)7-26-16(17)11(14)5-10-1-3-18(21,22)4-2-10/h7-10,26H,1-6H2,(H,28,29)
InChIKeyRGZIUFBNGGGOFH-UHFFFAOYSA-N
MW477.28 g/mol
LogP6.19
Rot. Bonds4

About 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine

6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine (PubChem CID 90426013) has the molecular formula C19H18BrF5N4 and a molecular weight of 477.28 g/mol. Its IUPAC name is 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID90426013
Molecular FormulaC19H18BrF5N4
Molecular Weight477.28 g/mol
Exact Mass476.06
IUPAC Name6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine
SMILESFC(F)(F)Cc1[nH]ncc1-c1c[nH]c2c(CC3CCC(F)(F)CC3)c(Br)cnc12
InChIInChI=1S/C19H18BrF5N4/c20-14-9-27-17-13(12-8-28-29-15(12)6-19(23,24)25)7-26-16(17)11(14)5-10-1-3-18(21,22)4-2-10/h7-10,26H,1-6H2,(H,28,29)
InChIKeyRGZIUFBNGGGOFH-UHFFFAOYSA-N
XLogP6.19
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.28
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine (CID 90426013) is 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine is FC(F)(F)Cc1[nH]ncc1-c1c[nH]c2c(CC3CCC(F)(F)CC3)c(Br)cnc12.
What is the InChIKey of 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is RGZIUFBNGGGOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF5N4/c20-14-9-27-17-13(12-8-28-29-15(12)6-19(23,24)25)7-26-16(17)11(14)5-10-1-3-18(21,22)4-2-10/h7-10,26H,1-6H2,(H,28,29).
What are the key properties of 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine?
6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 477.28 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).