4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid

C27H24N4O4 — CID 118059553

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C27H24N4O4/c1-15-25(17(3)35-30-15)19-11-23-26(29-13-19)21(14-31(23)16(2)22-7-5-6-10-28-22)18-8-9-20(27(32)33)24(12-18)34-4/h5-14,16H,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyKXEUGVZHKVPZPA-INIZCTEOSA-N
MW468.51 g/mol
LogP5.69
Rot. Bonds6

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (PubChem CID 118059553) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
PubChem CID118059553
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C27H24N4O4/c1-15-25(17(3)35-30-15)19-11-23-26(29-13-19)21(14-31(23)16(2)22-7-5-6-10-28-22)18-8-9-20(27(32)33)24(12-18)34-4/h5-14,16H,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyKXEUGVZHKVPZPA-INIZCTEOSA-N
XLogP5.69
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (CID 118059553) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is COc1cc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The InChIKey is KXEUGVZHKVPZPA-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-15-25(17(3)35-30-15)19-11-23-26(29-13-19)21(14-31(23)16(2)22-7-5-6-10-28-22)18-8-9-20(27(32)33)24(12-18)34-4/h5-14,16H,1-4H3,(H,32,33)/t16-/m0/s1.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid has a molecular weight of 468.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 118059553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).