(Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile

C32H34N6O3 — CID 71015280

About (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile

(Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile (PubChem CID 71015280) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
• PubChem CID: 71015280
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
• SMILES: CCOC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H]1Cc1cc2[nH]nc(N)c2c(-c2ccc(Oc3ccccc3)cc2)n1
• InChI: InChI=1S/C32H34N6O3/c1-4-40-32(2,3)19-22(20-33)31(39)38-16-8-9-24(38)17-23-18-27-28(30(34)37-36-27)29(35-23)21-12-14-26(15-13-21)41-25-10-6-5-7-11-25/h5-7,10-15,18-19,24H,4,8-9,16-17H2,1-3H3,(H3,34,36,37)/b22-19-/t24-/m1/s1
• InChIKey: VCXYALADZYESLT-DOMBRYFRSA-N
• XLogP: 5.80
• TPSA: 130.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile?

The IUPAC name of (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile (CID 71015280) is (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile.

What is the SMILES notation for (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile?

The canonical SMILES for (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile is CCOC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H]1Cc1cc2[nH]nc(N)c2c(-c2ccc(Oc3ccccc3)cc2)n1.

What is the InChIKey of (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile?

The InChIKey is VCXYALADZYESLT-DOMBRYFRSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-4-40-32(2,3)19-22(20-33)31(39)38-16-8-9-24(38)17-23-18-27-28(30(34)37-36-27)29(35-23)21-12-14-26(15-13-21)41-25-10-6-5-7-11-25/h5-7,10-15,18-19,24H,4,8-9,16-17H2,1-3H3,(H3,34,36,37)/b22-19-/t24-/m1/s1.

What are the key properties of (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile?

(Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile has a molecular weight of 550.66 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(2R)-2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile is sourced from PubChem (CID 71015280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).