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

C19H22F2N4 — CID 118059661

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1c(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cnn1C
InChIInChI=1S/C19H22F2N4/c1-13-16(11-23-24(13)2)15-9-18-17(22-10-15)5-8-25(18)12-14-3-6-19(20,21)7-4-14/h5,8-11,14H,3-4,6-7,12H2,1-2H3
InChIKeyBHQOPSWOSOSXDC-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.57
Rot. Bonds3

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

1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118059661) has the molecular formula C19H22F2N4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118059661
Molecular FormulaC19H22F2N4
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCc1c(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cnn1C
InChIInChI=1S/C19H22F2N4/c1-13-16(11-23-24(13)2)15-9-18-17(22-10-15)5-8-25(18)12-14-3-6-19(20,21)7-4-14/h5,8-11,14H,3-4,6-7,12H2,1-2H3
InChIKeyBHQOPSWOSOSXDC-UHFFFAOYSA-N
XLogP4.57
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)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-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118059661) is 1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine is Cc1c(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)cnn1C.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is BHQOPSWOSOSXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4/c1-13-16(11-23-24(13)2)15-9-18-17(22-10-15)5-8-25(18)12-14-3-6-19(20,21)7-4-14/h5,8-11,14H,3-4,6-7,12H2,1-2H3.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 344.41 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118059661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).