6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine

C14H14BrF2IN2 — CID 90427719

IUPAC6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine
SMILESFC1(F)CCC(Cc2c(Br)cnc3c(I)c[nH]c23)CC1
InChIInChI=1S/C14H14BrF2IN2/c15-10-6-19-13-11(18)7-20-12(13)9(10)5-8-1-3-14(16,17)4-2-8/h6-8,20H,1-5H2
InChIKeyIFRKMJVQVMRKPC-UHFFFAOYSA-N
MW455.08 g/mol
LogP5.30
Rot. Bonds2

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

6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine (PubChem CID 90427719) has the molecular formula C14H14BrF2IN2 and a molecular weight of 455.08 g/mol. Its IUPAC name is 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine
PubChem CID90427719
Molecular FormulaC14H14BrF2IN2
Molecular Weight455.08 g/mol
Exact Mass453.94
IUPAC Name6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine
SMILESFC1(F)CCC(Cc2c(Br)cnc3c(I)c[nH]c23)CC1
InChIInChI=1S/C14H14BrF2IN2/c15-10-6-19-13-11(18)7-20-12(13)9(10)5-8-1-3-14(16,17)4-2-8/h6-8,20H,1-5H2
InChIKeyIFRKMJVQVMRKPC-UHFFFAOYSA-N
XLogP5.30
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.08
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-iodo-1H-pyrrolo[2,3-c]pyridine
CID 53412822
3-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine
CID 155933456
4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile
CID 44595668
3-bromo-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
CID 53412561
3-bromo-6-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridine
CID 53412575
3-bromo-7-fluoro-1H-pyrrolo[3,2-c]pyridine
CID 53412607
5-(2-fluorophenyl)-3-iodo-1H-pyrrolo[3,2-b]pyridine
CID 67959765
5-(2,6-difluorophenyl)-3-iodo-1H-pyrrolo[3,2-b]pyridine
CID 67959850
5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridine
CID 67960149
3-bromo-2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
CID 68780863
6-bromo-7-[(5-fluoro-3-pyridinyl)methyl]-1H-pyrrolo[3,2-b]pyridine
CID 90413559
6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[3,2-b]pyridine
CID 90426131

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine (CID 90427719) is 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine is FC1(F)CCC(Cc2c(Br)cnc3c(I)c[nH]c23)CC1.
What is the InChIKey of 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is IFRKMJVQVMRKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2IN2/c15-10-6-19-13-11(18)7-20-12(13)9(10)5-8-1-3-14(16,17)4-2-8/h6-8,20H,1-5H2.
What are the key properties of 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine?
6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 455.08 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[(4,4-difluorocyclohexyl)methyl]-3-iodo-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90427719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).