1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine

C40H42F4N6O — CID 126722442

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine
SMILESCOc1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1.Cc1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1
InChIInChI=1S/C20H21F2N3O.C20H21F2N3/c1-26-19-3-2-15(11-24-19)16-10-18-17(23-12-16)6-9-25(18)13-14-4-7-20(21,22)8-5-14;1-14-2-3-16(11-23-14)17-10-19-18(24-12-17)6-9-25(19)13-15-4-7-20(21,22)8-5-15/h2-3,6,9-12,14H,4-5,7-8,13H2,1H3;2-3,6,9-12,15H,4-5,7-8,13H2,1H3
InChIKeyUEBGLKBBOGAGSH-UHFFFAOYSA-N
MW698.81 g/mol
LogP10.16
Rot. Bonds7

About 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine

1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine (PubChem CID 126722442) has the molecular formula C40H42F4N6O and a molecular weight of 698.81 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine
PubChem CID126722442
Molecular FormulaC40H42F4N6O
Molecular Weight698.81 g/mol
Exact Mass698.34
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine
SMILESCOc1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1.Cc1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1
InChIInChI=1S/C20H21F2N3O.C20H21F2N3/c1-26-19-3-2-15(11-24-19)16-10-18-17(23-12-16)6-9-25(18)13-14-4-7-20(21,22)8-5-14;1-14-2-3-16(11-23-14)17-10-19-18(24-12-17)6-9-25(19)13-15-4-7-20(21,22)8-5-15/h2-3,6,9-12,14H,4-5,7-8,13H2,1H3;2-3,6,9-12,15H,4-5,7-8,13H2,1H3
InChIKeyUEBGLKBBOGAGSH-UHFFFAOYSA-N
XLogP10.16
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine (CID 126722442) is 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine is COc1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1.Cc1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cn1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine?
The InChIKey is UEBGLKBBOGAGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O.C20H21F2N3/c1-26-19-3-2-15(11-24-19)16-10-18-17(23-12-16)6-9-25(18)13-14-4-7-20(21,22)8-5-14;1-14-2-3-16(11-23-14)17-10-19-18(24-12-17)6-9-25(19)13-15-4-7-20(21,22)8-5-15/h2-3,6,9-12,14H,4-5,7-8,13H2,1H3;2-3,6,9-12,15H,4-5,7-8,13H2,1H3.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine?
1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine has a molecular weight of 698.81 g/mol, XLogP of 10.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(6-methyl-3-pyridinyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 126722442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).