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

C26H21ClN4O3 — CID 118060012

IUPAC2-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
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(Cl)c3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C26H21ClN4O3/c1-14-24(16(3)34-30-14)18-11-23-25(29-12-18)20(17-7-8-19(26(32)33)21(27)10-17)13-31(23)15(2)22-6-4-5-9-28-22/h4-13,15H,1-3H3,(H,32,33)/t15-/m0/s1
InChIKeyHZPDHKVISGKMQF-HNNXBMFYSA-N
MW472.93 g/mol
LogP6.33
Rot. Bonds5

About 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

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 (PubChem CID 118060012) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID118060012
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name2-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
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(Cl)c3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C26H21ClN4O3/c1-14-24(16(3)34-30-14)18-11-23-25(29-12-18)20(17-7-8-19(26(32)33)21(27)10-17)13-31(23)15(2)22-6-4-5-9-28-22/h4-13,15H,1-3H3,(H,32,33)/t15-/m0/s1
InChIKeyHZPDHKVISGKMQF-HNNXBMFYSA-N
XLogP6.33
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(Cl)c3)cn([C@@H](C)c3ccccn3)c2c1.
What is the InChIKey of 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?
The InChIKey is HZPDHKVISGKMQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-14-24(16(3)34-30-14)18-11-23-25(29-12-18)20(17-7-8-19(26(32)33)21(27)10-17)13-31(23)15(2)22-6-4-5-9-28-22/h4-13,15H,1-3H3,(H,32,33)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.93 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118060012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).