4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C20H17ClFN3O2 — CID 86267709

IUPAC4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOC(c1c(F)cccc1Cl)c1c[nH]c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C20H17ClFN3O2/c1-10-17(11(2)27-25-10)12-7-13-14(9-24-20(13)23-8-12)19(26-3)18-15(21)5-4-6-16(18)22/h4-9,19H,1-3H3,(H,23,24)
InChIKeyXCTQRWHKMNPRRL-UHFFFAOYSA-N
MW385.83 g/mol
LogP5.36
Rot. Bonds4

About 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 86267709) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID86267709
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOC(c1c(F)cccc1Cl)c1c[nH]c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C20H17ClFN3O2/c1-10-17(11(2)27-25-10)12-7-13-14(9-24-20(13)23-8-12)19(26-3)18-15(21)5-4-6-16(18)22/h4-9,19H,1-3H3,(H,23,24)
InChIKeyXCTQRWHKMNPRRL-UHFFFAOYSA-N
XLogP5.36
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
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
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
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
[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(5-fluoro-6-methoxy-3-pyridyl)methanol
CID 86267918
4-[3-[(4,4-difluorocyclohexyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90426108
4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90426265
4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90427356
4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448946

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 86267709) is 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is COC(c1c(F)cccc1Cl)c1c[nH]c2ncc(-c3c(C)noc3C)cc12.
What is the InChIKey of 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is XCTQRWHKMNPRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c1-10-17(11(2)27-25-10)12-7-13-14(9-24-20(13)23-8-12)19(26-3)18-15(21)5-4-6-16(18)22/h4-9,19H,1-3H3,(H,23,24).
What are the key properties of 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 385.83 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chloro-6-fluorophenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 86267709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).