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

C29H25F3N4O5 — CID 159387627

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(OCC(F)(F)F)c1-c1cn([C@@H](C)c2ccccn2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C29H25F3N4O5/c1-15-25(17(3)41-35-15)19-9-20-21(13-36(27(20)34-12-19)16(2)22-7-5-6-8-33-22)26-23(39-4)10-18(28(37)38)11-24(26)40-14-29(30,31)32/h5-13,16H,14H2,1-4H3,(H,37,38)/t16-/m0/s1
InChIKeyLLRXQZUPIYOWDM-INIZCTEOSA-N
MW566.54 g/mol
LogP6.63
Rot. Bonds8

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-methoxy-5-(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-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 159387627) has the molecular formula C29H25F3N4O5 and a molecular weight of 566.54 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-methoxy-5-(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-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID159387627
Molecular FormulaC29H25F3N4O5
Molecular Weight566.54 g/mol
Exact Mass566.18
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-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(OCC(F)(F)F)c1-c1cn([C@@H](C)c2ccccn2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C29H25F3N4O5/c1-15-25(17(3)41-35-15)19-9-20-21(13-36(27(20)34-12-19)16(2)22-7-5-6-8-33-22)26-23(39-4)10-18(28(37)38)11-24(26)40-14-29(30,31)32/h5-13,16H,14H2,1-4H3,(H,37,38)/t16-/m0/s1
InChIKeyLLRXQZUPIYOWDM-INIZCTEOSA-N
XLogP6.63
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-5-(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-methoxy-5-(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-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid (CID 159387627) 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-methoxy-5-(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-methoxy-5-(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-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid is COc1cc(C(=O)O)cc(OCC(F)(F)F)c1-c1cn([C@@H](C)c2ccccn2)c2ncc(-c3c(C)noc3C)cc12.
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-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is LLRXQZUPIYOWDM-INIZCTEOSA-N. The full InChI is InChI=1S/C29H25F3N4O5/c1-15-25(17(3)41-35-15)19-9-20-21(13-36(27(20)34-12-19)16(2)22-7-5-6-8-33-22)26-23(39-4)10-18(28(37)38)11-24(26)40-14-29(30,31)32/h5-13,16H,14H2,1-4H3,(H,37,38)/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-methoxy-5-(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-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 566.54 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 159387627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).