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

C24H20F3N5O — CID 90448976

IUPAC3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cc(C(F)(F)F)[nH]n3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C24H20F3N5O/c1-13-22(15(3)33-31-13)17-9-20-23(28-11-17)18(19-10-21(30-29-19)24(25,26)27)12-32(20)14(2)16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,29,30)
InChIKeyWTLDVCMTGZMBPK-UHFFFAOYSA-N
MW451.45 g/mol
LogP6.33
Rot. Bonds4

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

3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 90448976) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
PubChem CID90448976
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cc(C(F)(F)F)[nH]n3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C24H20F3N5O/c1-13-22(15(3)33-31-13)17-9-20-23(28-11-17)18(19-10-21(30-29-19)24(25,26)27)12-32(20)14(2)16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,29,30)
InChIKeyWTLDVCMTGZMBPK-UHFFFAOYSA-N
XLogP6.33
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 90448976) is 3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cc(C(F)(F)F)[nH]n3)cn(C(C)c3ccccc3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is WTLDVCMTGZMBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-13-22(15(3)33-31-13)17-9-20-23(28-11-17)18(19-10-21(30-29-19)24(25,26)27)12-32(20)14(2)16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,29,30).
What are the key properties of 3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 451.45 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-(1-phenylethyl)-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 90448976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).