2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid

C25H19F6N3O3 — CID 71482237

IUPAC2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid
SMILESCc1noc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H19F6N3O3/c1-12-17(23(37-33-12)13-2-3-13)9-14-8-15(24(26,27)28)4-5-16(14)18-10-34(11-21(35)36)19-6-7-20(25(29,30)31)32-22(18)19/h4-8,10,13H,2-3,9,11H2,1H3,(H,35,36)
InChIKeyVSNWUKCJBLFZGE-UHFFFAOYSA-N
MW523.43 g/mol
LogP6.59
Rot. Bonds6

About 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid

2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid (PubChem CID 71482237) has the molecular formula C25H19F6N3O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid
PubChem CID71482237
Molecular FormulaC25H19F6N3O3
Molecular Weight523.43 g/mol
Exact Mass523.13
IUPAC Name2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid
SMILESCc1noc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H19F6N3O3/c1-12-17(23(37-33-12)13-2-3-13)9-14-8-15(24(26,27)28)4-5-16(14)18-10-34(11-21(35)36)19-6-7-20(25(29,30)31)32-22(18)19/h4-8,10,13H,2-3,9,11H2,1H3,(H,35,36)
InChIKeyVSNWUKCJBLFZGE-UHFFFAOYSA-N
XLogP6.59
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid with MolForge

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Related Compounds

Plx-51107
CID 90448953
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
CID 11670647
2-[3-[2-[(5-Cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
CID 71223324
2-[3-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 71225486
2-[3-[2-[(5-Cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-5-(trifluoromethyl)indol-1-yl]acetic acid
CID 71227039
2-[3-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
CID 118715188
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936
4-[1-[(4,4-Difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059878
US10377753, Example 59
CID 124175909
US10377753, Example 60
CID 124175910
US10377753, Example 63
CID 124175913

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid (CID 71482237) is 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid is Cc1noc(C2CC2)c1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid?
The InChIKey is VSNWUKCJBLFZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O3/c1-12-17(23(37-33-12)13-2-3-13)9-14-8-15(24(26,27)28)4-5-16(14)18-10-34(11-21(35)36)19-6-7-20(25(29,30)31)32-22(18)19/h4-8,10,13H,2-3,9,11H2,1H3,(H,35,36).
What are the key properties of 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid?
2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid has a molecular weight of 523.43 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 71482237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).