4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C20H17F3N4O2 — CID 86267508

IUPAC4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOC(c1ccc(C(F)(F)F)nc1)c1c[nH]c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C20H17F3N4O2/c1-10-17(11(2)29-27-10)13-6-14-15(9-26-19(14)25-8-13)18(28-3)12-4-5-16(24-7-12)20(21,22)23/h4-9,18H,1-3H3,(H,25,26)
InChIKeyPMVNSCBIBGKWQQ-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.98
Rot. Bonds4

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

4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 86267508) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID86267508
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOC(c1ccc(C(F)(F)F)nc1)c1c[nH]c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C20H17F3N4O2/c1-10-17(11(2)29-27-10)13-6-14-15(9-26-19(14)25-8-13)18(28-3)12-4-5-16(24-7-12)20(21,22)23/h4-9,18H,1-3H3,(H,25,26)
InChIKeyPMVNSCBIBGKWQQ-UHFFFAOYSA-N
XLogP4.98
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 86267508) is 4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is COC(c1ccc(C(F)(F)F)nc1)c1c[nH]c2ncc(-c3c(C)noc3C)cc12.
What is the InChIKey of 4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is PMVNSCBIBGKWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-10-17(11(2)29-27-10)13-6-14-15(9-26-19(14)25-8-13)18(28-3)12-4-5-16(24-7-12)20(21,22)23/h4-9,18H,1-3H3,(H,25,26).
What are the key properties of 4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 402.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 86267508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).