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

C32H35N7O2 — CID 71015143

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

2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile (PubChem CID 71015143) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
• PubChem CID: 71015143
• Molecular Formula: C32H35N7O2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.29
• IUPAC Name: 2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
• SMILES: CN(C)C(C)(C)C=C(C#N)C(=O)N1CCCC1Cc1cc2[nH]nc(N)c2c(-c2ccc(Oc3ccccc3)cc2)n1
• InChI: InChI=1S/C32H35N7O2/c1-32(2,38(3)4)19-22(20-33)31(40)39-16-8-9-24(39)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,8-9,16-17H2,1-4H3,(H3,34,36,37)
• InChIKey: ZFWRQCYKJDPHNW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 124.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.32
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 2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile?

The IUPAC name of 2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile (CID 71015143) is 2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile.

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

The canonical SMILES for 2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile is CN(C)C(C)(C)C=C(C#N)C(=O)N1CCCC1Cc1cc2[nH]nc(N)c2c(-c2ccc(Oc3ccccc3)cc2)n1.

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

The InChIKey is ZFWRQCYKJDPHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-32(2,38(3)4)19-22(20-33)31(40)39-16-8-9-24(39)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,8-9,16-17H2,1-4H3,(H3,34,36,37).

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

2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile has a molecular weight of 549.68 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile is sourced from PubChem (CID 71015143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).