3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate

C₂₆H₂₇ClN₄O₄ — CID 156828761

About 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate

3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate (PubChem CID 156828761) has the molecular formula C₂₆H₂₇ClN₄O₄ and a molecular weight of 494.98 g/mol. Its IUPAC name is 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate
• PubChem CID: 156828761
• Molecular Formula: C₂₆H₂₇ClN₄O₄
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.17
• IUPAC Name: 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1ccc2c(C(=O)OC(C)(C)C)c(-c3cc4ccc(Cl)nc4n3CC3CC3)nn2c1
• InChI: InChI=1S/C26H27ClN4O4/c1-5-34-24(32)17-8-10-18-21(25(33)35-26(2,3)4)22(29-31(18)14-17)19-12-16-9-11-20(27)28-23(16)30(19)13-15-6-7-15/h8-12,14-15H,5-7,13H2,1-4H3
• InChIKey: ZFVAZWOIJDBMCN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate (CID 156828761) is 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate is CCOC(=O)c1ccc2c(C(=O)OC(C)(C)C)c(-c3cc4ccc(Cl)nc4n3CC3CC3)nn2c1.

What is the InChIKey of 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate?

The InChIKey is ZFVAZWOIJDBMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-5-34-24(32)17-8-10-18-21(25(33)35-26(2,3)4)22(29-31(18)14-17)19-12-16-9-11-20(27)28-23(16)30(19)13-15-6-7-15/h8-12,14-15H,5-7,13H2,1-4H3.

What are the key properties of 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate?

3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate has a molecular weight of 494.98 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 156828761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156828761 — identifiers, structure, computed properties (public domain)

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