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

C25H22N6O2 — CID 155194983

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

3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 155194983) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
• PubChem CID: 155194983
• Molecular Formula: C25H22N6O2
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.18
• IUPAC Name: 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
• SMILES: Cc1nnn(C)c1-c1cnc2c(c1)c(-c1cccc(C(=O)O)c1)cn2[C@@H](C)c1ccccn1
• InChI: InChI=1S/C25H22N6O2/c1-15-23(30(3)29-28-15)19-12-20-21(17-7-6-8-18(11-17)25(32)33)14-31(24(20)27-13-19)16(2)22-9-4-5-10-26-22/h4-14,16H,1-3H3,(H,32,33)/t16-/m0/s1
• InChIKey: IFDVMTXMINZDEO-INIZCTEOSA-N
• XLogP: 4.51
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 155194983) is 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

What is the SMILES notation for 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?

The canonical SMILES for 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is Cc1nnn(C)c1-c1cnc2c(c1)c(-c1cccc(C(=O)O)c1)cn2[C@@H](C)c1ccccn1.

What is the InChIKey of 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?

The InChIKey is IFDVMTXMINZDEO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-15-23(30(3)29-28-15)19-12-20-21(17-7-6-8-18(11-17)25(32)33)14-31(24(20)27-13-19)16(2)22-9-4-5-10-26-22/h4-14,16H,1-3H3,(H,32,33)/t16-/m0/s1.

What are the key properties of 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?

3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 438.49 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 155194983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).