4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid

C28H23F3N4O4 — CID 158118724

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)(F)F)cn2[C@@H](C)c1ccccn1
InChIInChI=1S/C28H23F3N4O4/c1-15-25(17(3)39-34-15)19-10-21-22(13-35(26(21)33-12-19)16(2)23-6-4-5-9-32-23)20-8-7-18(27(36)37)11-24(20)38-14-28(29,30)31/h4-13,16H,14H2,1-3H3,(H,36,37)/t16-/m0/s1
InChIKeyFRINZLTXLIHEAC-INIZCTEOSA-N
MW536.51 g/mol
LogP6.62
Rot. Bonds7

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 158118724) has the molecular formula C28H23F3N4O4 and a molecular weight of 536.51 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID158118724
Molecular FormulaC28H23F3N4O4
Molecular Weight536.51 g/mol
Exact Mass536.17
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)(F)F)cn2[C@@H](C)c1ccccn1
InChIInChI=1S/C28H23F3N4O4/c1-15-25(17(3)39-34-15)19-10-21-22(13-35(26(21)33-12-19)16(2)23-6-4-5-9-32-23)20-8-7-18(27(36)37)11-24(20)38-14-28(29,30)31/h4-13,16H,14H2,1-3H3,(H,36,37)/t16-/m0/s1
InChIKeyFRINZLTXLIHEAC-INIZCTEOSA-N
XLogP6.62
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid (CID 158118724) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)(F)F)cn2[C@@H](C)c1ccccn1.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is FRINZLTXLIHEAC-INIZCTEOSA-N. The full InChI is InChI=1S/C28H23F3N4O4/c1-15-25(17(3)39-34-15)19-10-21-22(13-35(26(21)33-12-19)16(2)23-6-4-5-9-32-23)20-8-7-18(27(36)37)11-24(20)38-14-28(29,30)31/h4-13,16H,14H2,1-3H3,(H,36,37)/t16-/m0/s1.
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 536.51 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 158118724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).