4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C19H21F2N3O — CID 118059878

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C19H21F2N3O/c1-12-18(13(2)25-23-12)15-9-17-16(22-10-15)5-8-24(17)11-14-3-6-19(20,21)7-4-14/h5,8-10,14H,3-4,6-7,11H2,1-2H3
InChIKeyHCPYUTSFACIWSJ-UHFFFAOYSA-N
MW345.39 g/mol
LogP5.13
Rot. Bonds3

About 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118059878) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118059878
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C19H21F2N3O/c1-12-18(13(2)25-23-12)15-9-17-16(22-10-15)5-8-24(17)11-14-3-6-19(20,21)7-4-14/h5,8-10,14H,3-4,6-7,11H2,1-2H3
InChIKeyHCPYUTSFACIWSJ-UHFFFAOYSA-N
XLogP5.13
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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

Launch Full Analysis

Related Compounds

Plx-51107
CID 90448953
3-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-9-[2-(trifluoromethoxy)phenyl]-7H,8H,9H-pyrrolo[2,3-c]1,5-naphthyridin-8-one
CID 75124304
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280244
4-[3-(4-Fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
CID 16115351
2-[3-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 71225486
2-[3-[2-[(5-Cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 71482237
5-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
CID 118060057
US10112941, Example 1
CID 118196517
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
9-benzyl-3-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-7H,8H,9H-pyrrolo[2,3-c]1,5-naphthyridin-8-one
CID 75124305

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118059878) is 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is HCPYUTSFACIWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O/c1-12-18(13(2)25-23-12)15-9-17-16(22-10-15)5-8-24(17)11-14-3-6-19(20,21)7-4-14/h5,8-10,14H,3-4,6-7,11H2,1-2H3.
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 345.39 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118059878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).