1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

C36H33N7O2 — CID 178148064

About 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (PubChem CID 178148064) has the molecular formula C36H33N7O2 and a molecular weight of 595.71 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
• PubChem CID: 178148064
• Molecular Formula: C36H33N7O2
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.27
• IUPAC Name: 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H]2C(C(=O)N3CCC(c4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)C3)[C@@H]2C1
• InChI: InChI=1S/C36H33N7O2/c1-2-31(44)42-20-27-28(21-42)32(27)36(45)41-18-16-24(19-41)22-10-12-25(13-11-22)43-34(26-9-6-17-38-33(26)37)40-30-15-14-29(39-35(30)43)23-7-4-3-5-8-23/h2-15,17,24,27-28,32H,1,16,18-21H2,(H2,37,38)/t24?,27-,28+,32?
• InChIKey: ARFNRWZMZRZMGZ-CYQUPXFMSA-N
• XLogP: 4.94
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (CID 178148064) is 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2C(C(=O)N3CCC(c4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)C3)[C@@H]2C1.

What is the InChIKey of 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

The InChIKey is ARFNRWZMZRZMGZ-CYQUPXFMSA-N. The full InChI is InChI=1S/C36H33N7O2/c1-2-31(44)42-20-27-28(21-42)32(27)36(45)41-18-16-24(19-41)22-10-12-25(13-11-22)43-34(26-9-6-17-38-33(26)37)40-30-15-14-29(39-35(30)43)23-7-4-3-5-8-23/h2-15,17,24,27-28,32H,1,16,18-21H2,(H2,37,38)/t24?,27-,28+,32?.

What are the key properties of 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one has a molecular weight of 595.71 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-6-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 178148064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).