tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C34H39N7O5 — CID 166529190

About tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 166529190) has the molecular formula C34H39N7O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 166529190
• Molecular Formula: C34H39N7O5
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.30
• IUPAC Name: tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COc1ccc([C@@H](C)NC(=O)/C(C#N)=C/c2c[nH]c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)cc1OC
• InChI: InChI=1S/C34H39N7O5/c1-21(22-7-8-29(44-5)30(15-22)45-6)39-32(42)23(16-35)13-25-18-37-31-28(25)14-24(17-36-31)26-19-38-41(20-26)27-9-11-40(12-10-27)33(43)46-34(2,3)4/h7-8,13-15,17-21,27H,9-12H2,1-6H3,(H,36,37)(H,39,42)/b23-13+/t21-/m1/s1
• InChIKey: BXZBLAKSOVBGRD-GWJNGDFSSA-N
• XLogP: 5.80
• TPSA: 147.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 166529190) is tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccc([C@@H](C)NC(=O)/C(C#N)=C/c2c[nH]c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)cc1OC.

What is the InChIKey of tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is BXZBLAKSOVBGRD-GWJNGDFSSA-N. The full InChI is InChI=1S/C34H39N7O5/c1-21(22-7-8-29(44-5)30(15-22)45-6)39-32(42)23(16-35)13-25-18-37-31-28(25)14-24(17-36-31)26-19-38-41(20-26)27-9-11-40(12-10-27)33(43)46-34(2,3)4/h7-8,13-15,17-21,27H,9-12H2,1-6H3,(H,36,37)(H,39,42)/b23-13+/t21-/m1/s1.

What are the key properties of tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 625.73 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[(E)-2-cyano-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166529190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).