N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide

C30H36F7N7O2 — CID 166825506

About N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide

N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 166825506) has the molecular formula C30H36F7N7O2 and a molecular weight of 659.65 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

• Compound Name: N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide
• PubChem CID: 166825506
• Molecular Formula: C30H36F7N7O2
• Molecular Weight: 659.65 g/mol
• Exact Mass: 659.28
• IUPAC Name: N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide
• SMILES: O=C(CC1CC(F)(F)C1)N[C@@H](c1cnn2cc([C@@H](NC(O)c3ccn(CCC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C30H36F7N7O2/c31-28(32)6-3-19(4-7-28)26(41-27(46)21-5-9-43(42-21)10-8-30(35,36)37)22-16-44-23(39-22)12-20(15-38-44)25(18-1-2-18)40-24(45)11-17-13-29(33,34)14-17/h5,9,12,15-19,25-27,41,46H,1-4,6-8,10-11,13-14H2,(H,40,45)/t25-,26+,27?/m1/s1
• InChIKey: ZHQXTGAHGYBRFQ-JZGSEIKYSA-N
• XLogP: 6.03
• TPSA: 109.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide?

The IUPAC name of N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide (CID 166825506) is N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide.

What is the SMILES notation for N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide?

The canonical SMILES for N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide is O=C(CC1CC(F)(F)C1)N[C@@H](c1cnn2cc([C@@H](NC(O)c3ccn(CCC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide?

The InChIKey is ZHQXTGAHGYBRFQ-JZGSEIKYSA-N. The full InChI is InChI=1S/C30H36F7N7O2/c31-28(32)6-3-19(4-7-28)26(41-27(46)21-5-9-43(42-21)10-8-30(35,36)37)22-16-44-23(39-22)12-20(15-38-44)25(18-1-2-18)40-24(45)11-17-13-29(33,34)14-17/h5,9,12,15-19,25-27,41,46H,1-4,6-8,10-11,13-14H2,(H,40,45)/t25-,26+,27?/m1/s1.

What are the key properties of N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide?

N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 659.65 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-cyclopropyl-[2-[(S)-(4,4-difluorocyclohexyl)-[[hydroxy-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 166825506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).