cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

C24H25N7O2 — CID 178122061

About cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 178122061) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 178122061
• Molecular Formula: C24H25N7O2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.21
• IUPAC Name: cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: CNc1ncc(C#Cc2cnn(C34CC(OC)(C3)C4)c2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
• InChI: InChI=1S/C24H25N7O2/c1-14-6-17(14)22(32)28-19-7-18-16(9-26-21(25-2)20(18)30-29-19)5-4-15-8-27-31(10-15)23-11-24(12-23,13-23)33-3/h7-10,14,17H,6,11-13H2,1-3H3,(H,25,26)(H,28,29,32)/t14-,17+,23?,24?/m1/s1
• InChIKey: BERYCBZXXQHPGM-KIWOMCHGSA-N
• XLogP: 2.54
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (CID 178122061) is cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is CNc1ncc(C#Cc2cnn(C34CC(OC)(C3)C4)c2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.

What is the InChIKey of cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is BERYCBZXXQHPGM-KIWOMCHGSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-14-6-17(14)22(32)28-19-7-18-16(9-26-21(25-2)20(18)30-29-19)5-4-15-8-27-31(10-15)23-11-24(12-23,13-23)33-3/h7-10,14,17H,6,11-13H2,1-3H3,(H,25,26)(H,28,29,32)/t14-,17+,23?,24?/m1/s1.

What are the key properties of cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?

cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-N-[5-[2-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]ethynyl]-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 178122061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).