3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole

C21H19N5O — CID 19705294

IUPAC3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole
SMILESC1=C(c2cc(-c3cccnc3)no2)CCN(Cc2c[nH]c3ncccc23)C1
InChIInChI=1S/C21H19N5O/c1-3-16(12-22-7-1)19-11-20(27-25-19)15-5-9-26(10-6-15)14-17-13-24-21-18(17)4-2-8-23-21/h1-5,7-8,11-13H,6,9-10,14H2,(H,23,24)
InChIKeyQXWCRPMATOPUOE-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.90
Rot. Bonds4

About 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole

3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole (PubChem CID 19705294) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole
PubChem CID19705294
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole
SMILESC1=C(c2cc(-c3cccnc3)no2)CCN(Cc2c[nH]c3ncccc23)C1
InChIInChI=1S/C21H19N5O/c1-3-16(12-22-7-1)19-11-20(27-25-19)15-5-9-26(10-6-15)14-17-13-24-21-18(17)4-2-8-23-21/h1-5,7-8,11-13H,6,9-10,14H2,(H,23,24)
InChIKeyQXWCRPMATOPUOE-UHFFFAOYSA-N
XLogP3.90
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole?
The IUPAC name of 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole (CID 19705294) is 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole?
The canonical SMILES for 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole is C1=C(c2cc(-c3cccnc3)no2)CCN(Cc2c[nH]c3ncccc23)C1.
What is the InChIKey of 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole?
The InChIKey is QXWCRPMATOPUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-3-16(12-22-7-1)19-11-20(27-25-19)15-5-9-26(10-6-15)14-17-13-24-21-18(17)4-2-8-23-21/h1-5,7-8,11-13H,6,9-10,14H2,(H,23,24).
What are the key properties of 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole?
3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole has a molecular weight of 357.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2-oxazole is sourced from PubChem (CID 19705294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).