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

C27H23ClN4O3 — CID 159289434

IUPAC4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCC[C@@H](c1ccccn1)n1cc(-c2cc(C(=O)O)ccc2Cl)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C27H23ClN4O3/c1-4-23(22-7-5-6-10-29-22)32-14-20(19-11-17(27(33)34)8-9-21(19)28)26-24(32)12-18(13-30-26)25-15(2)31-35-16(25)3/h5-14,23H,4H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyKZXPQMFIUZUQRH-QHCPKHFHSA-N
MW486.96 g/mol
LogP6.72
Rot. Bonds6

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

4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 159289434) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is 4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
PubChem CID159289434
Molecular FormulaC27H23ClN4O3
Molecular Weight486.96 g/mol
Exact Mass486.15
IUPAC Name4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
SMILESCC[C@@H](c1ccccn1)n1cc(-c2cc(C(=O)O)ccc2Cl)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C27H23ClN4O3/c1-4-23(22-7-5-6-10-29-22)32-14-20(19-11-17(27(33)34)8-9-21(19)28)26-24(32)12-18(13-30-26)25-15(2)31-35-16(25)3/h5-14,23H,4H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyKZXPQMFIUZUQRH-QHCPKHFHSA-N
XLogP6.72
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane
CID 160800614
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060012
ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059725
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
CID 118059817
3,5-dimethyl-4-[3-methyl-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;ethane
CID 142558064
3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 123241057
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059912
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
CID 118937159
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059512
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167441309
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118059784
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide
CID 118069559

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 159289434) is 4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is CC[C@@H](c1ccccn1)n1cc(-c2cc(C(=O)O)ccc2Cl)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
The InChIKey is KZXPQMFIUZUQRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c1-4-23(22-7-5-6-10-29-22)32-14-20(19-11-17(27(33)34)8-9-21(19)28)26-24(32)12-18(13-30-26)25-15(2)31-35-16(25)3/h5-14,23H,4H2,1-3H3,(H,33,34)/t23-/m0/s1.
What are the key properties of 4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?
4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 486.96 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 159289434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).