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]-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C41H48F4N6O4 — CID 162120971

IUPAC4-[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]-1-(trideuteriomethyl)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.[2H]C([2H])([2H])n1cc(C(OC)C2CCC(F)(F)CC2)c2cc(-c3c(C)noc3C)cnc21
InChIInChI=1S/C21H25F2N3O2.C20H23F2N3O2/c1-12-18(13(2)28-25-12)15-9-16-17(11-26(3)20(16)24-10-15)19(27-4)14-5-7-21(22,23)8-6-14;1-11-17(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/h9-11,14,19H,5-8H2,1-4H3;8-10,13,18H,4-7H2,1-3H3,(H,23,24)/i3D3;
InChIKeyZHJZILDHLPTBLB-FJCVKDQNSA-N
MW767.88 g/mol
LogP10.71
Rot. Bonds9

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]-1-(trideuteriomethyl)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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 162120971) has the molecular formula C41H48F4N6O4 and a molecular weight of 767.88 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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID162120971
Molecular FormulaC41H48F4N6O4
Molecular Weight767.88 g/mol
Exact Mass767.39
IUPAC Name4-[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]-1-(trideuteriomethyl)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.[2H]C([2H])([2H])n1cc(C(OC)C2CCC(F)(F)CC2)c2cc(-c3c(C)noc3C)cnc21
InChIInChI=1S/C21H25F2N3O2.C20H23F2N3O2/c1-12-18(13(2)28-25-12)15-9-16-17(11-26(3)20(16)24-10-15)19(27-4)14-5-7-21(22,23)8-6-14;1-11-17(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/h9-11,14,19H,5-8H2,1-4H3;8-10,13,18H,4-7H2,1-3H3,(H,23,24)/i3D3;
InChIKeyZHJZILDHLPTBLB-FJCVKDQNSA-N
XLogP10.71
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.88
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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]-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

4-[3[(2-chloro-6-fluoro-phenyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267709
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
[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-[cyclopropyl-(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90449059
4-[3-[(4,4-difluorocyclohexyl)-methoxy-methyl]-2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628203
1-[4-[[5-(3,5-Dimethylisoxazol-4-yl)-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methyl]-1-piperidyl]-2,2,2-trifluoro-ethanone
CID 117628223
4-[3-[1-(4,4-Difluorocyclohexyl)propyl]-1-methyl-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628258

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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 162120971) is 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]-1-(trideuteriomethyl)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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)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.[2H]C([2H])([2H])n1cc(C(OC)C2CCC(F)(F)CC2)c2cc(-c3c(C)noc3C)cnc21.
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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZHJZILDHLPTBLB-FJCVKDQNSA-N. The full InChI is InChI=1S/C21H25F2N3O2.C20H23F2N3O2/c1-12-18(13(2)28-25-12)15-9-16-17(11-26(3)20(16)24-10-15)19(27-4)14-5-7-21(22,23)8-6-14;1-11-17(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/h9-11,14,19H,5-8H2,1-4H3;8-10,13,18H,4-7H2,1-3H3,(H,23,24)/i3D3;.
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]-1-(trideuteriomethyl)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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 767.88 g/mol, XLogP of 10.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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;4-[3-[(4,4-difluorocyclohexyl)-methoxymethyl]-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 162120971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).