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

C20H23F2N3O2 — CID 90426108

IUPAC4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1
InChIInChI=1S/C20H23F2N3O2/c1-11-17(12(2)27-25-11)14-8-15-16(10-24-19(15)23-9-14)18(26-3)13-4-6-20(21,22)7-5-13/h8-10,13,18H,4-7H2,1-3H3,(H,23,24)
InChIKeyDTOBIXARSWDELV-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.35
Rot. Bonds4

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

4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90426108) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90426108
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1
InChIInChI=1S/C20H23F2N3O2/c1-11-17(12(2)27-25-11)14-8-15-16(10-24-19(15)23-9-14)18(26-3)13-4-6-20(21,22)7-5-13/h8-10,13,18H,4-7H2,1-3H3,(H,23,24)
InChIKeyDTOBIXARSWDELV-UHFFFAOYSA-N
XLogP5.35
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-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

3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
4-[3[(2-chloro-6-fluoro-phenyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267709
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 164615818
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-N-hydroxyheptanamide
CID 168275989
ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598885
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-[(5-fluoro-2-methoxy-3-pyridyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267506
[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridyl]methanol
CID 86267507
4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267508
(2-chloro-6-fluoro-phenyl)-[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 86267714
[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(5-fluoro-2-methoxy-3-pyridyl)methanol
CID 86267715

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 90426108) is 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is COC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1.
What is the InChIKey of 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DTOBIXARSWDELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-11-17(12(2)27-25-11)14-8-15-16(10-24-19(15)23-9-14)18(26-3)13-4-6-20(21,22)7-5-13/h8-10,13,18H,4-7H2,1-3H3,(H,23,24).
What are the key properties of 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 375.42 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90426108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).