4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C28H26N4O — CID 118059425

IUPAC4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3ccnc(C4CC4)c3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C28H26N4O/c1-17-27(19(3)33-31-17)23-14-26-28(30-15-23)24(22-11-12-29-25(13-22)21-9-10-21)16-32(26)18(2)20-7-5-4-6-8-20/h4-8,11-16,18,21H,9-10H2,1-3H3
InChIKeyWWQKBHVNOUQCQS-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.86
Rot. Bonds5

About 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118059425) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118059425
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3ccnc(C4CC4)c3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C28H26N4O/c1-17-27(19(3)33-31-17)23-14-26-28(30-15-23)24(22-11-12-29-25(13-22)21-9-10-21)16-32(26)18(2)20-7-5-4-6-8-20/h4-8,11-16,18,21H,9-10H2,1-3H3
InChIKeyWWQKBHVNOUQCQS-UHFFFAOYSA-N
XLogP6.86
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118059425) is 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3ccnc(C4CC4)c3)cn(C(C)c3ccccc3)c2c1.
What is the InChIKey of 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is WWQKBHVNOUQCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-17-27(19(3)33-31-17)23-14-26-28(30-15-23)24(22-11-12-29-25(13-22)21-9-10-21)16-32(26)18(2)20-7-5-4-6-8-20/h4-8,11-16,18,21H,9-10H2,1-3H3.
What are the key properties of 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 434.54 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyclopropyl-4-pyridinyl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118059425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).