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

C18H20F2N4 — CID 118059859

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1[nH]ncc1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H20F2N4/c1-12-15(10-22-23-12)14-8-17-16(21-9-14)4-7-24(17)11-13-2-5-18(19,20)6-3-13/h4,7-10,13H,2-3,5-6,11H2,1H3,(H,22,23)
InChIKeyWOYNTJHTRHIYAG-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.56
Rot. Bonds3

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

1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118059859) has the molecular formula C18H20F2N4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118059859
Molecular FormulaC18H20F2N4
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1[nH]ncc1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H20F2N4/c1-12-15(10-22-23-12)14-8-17-16(21-9-14)4-7-24(17)11-13-2-5-18(19,20)6-3-13/h4,7-10,13H,2-3,5-6,11H2,1H3,(H,22,23)
InChIKeyWOYNTJHTRHIYAG-UHFFFAOYSA-N
XLogP4.56
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118059859) is 1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is Cc1[nH]ncc1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is WOYNTJHTRHIYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4/c1-12-15(10-22-23-12)14-8-17-16(21-9-14)4-7-24(17)11-13-2-5-18(19,20)6-3-13/h4,7-10,13H,2-3,5-6,11H2,1H3,(H,22,23).
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 330.38 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118059859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).