3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C29H28F3N5O2 — CID 90448975

IUPAC3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cc(C(F)(F)F)nn3C3CCCCO3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C29H28F3N5O2/c1-17-27(19(3)39-35-17)21-13-24-28(33-15-21)22(16-36(24)18(2)20-9-5-4-6-10-20)23-14-25(29(30,31)32)34-37(23)26-11-7-8-12-38-26/h4-6,9-10,13-16,18,26H,7-8,11-12H2,1-3H3
InChIKeyVNRASHYFJHFMML-UHFFFAOYSA-N
MW535.57 g/mol
LogP7.50
Rot. Bonds5

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

3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 90448975) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
PubChem CID90448975
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cc(C(F)(F)F)nn3C3CCCCO3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C29H28F3N5O2/c1-17-27(19(3)39-35-17)21-13-24-28(33-15-21)22(16-36(24)18(2)20-9-5-4-6-10-20)23-14-25(29(30,31)32)34-37(23)26-11-7-8-12-38-26/h4-6,9-10,13-16,18,26H,7-8,11-12H2,1-3H3
InChIKeyVNRASHYFJHFMML-UHFFFAOYSA-N
XLogP7.50
TPSA70.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 90448975) is 3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cc(C(F)(F)F)nn3C3CCCCO3)cn(C(C)c3ccccc3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is VNRASHYFJHFMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-17-27(19(3)39-35-17)21-13-24-28(33-15-21)22(16-36(24)18(2)20-9-5-4-6-10-20)23-14-25(29(30,31)32)34-37(23)26-11-7-8-12-38-26/h4-6,9-10,13-16,18,26H,7-8,11-12H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 535.57 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 90448975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).