tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate

C27H35ClF5N5O4 — CID 166500427

About tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate

tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate (PubChem CID 166500427) has the molecular formula C27H35ClF5N5O4 and a molecular weight of 624.05 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate
• PubChem CID: 166500427
• Molecular Formula: C27H35ClF5N5O4
• Molecular Weight: 624.05 g/mol
• Exact Mass: 623.23
• IUPAC Name: tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](COC(C)(C)C(F)(F)F)c1cn2nc(Cl)c([C@H](NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1
• InChI: InChI=1S/C27H35ClF5N5O4/c1-24(2,3)42-23(40)35-18(13-41-25(4,5)27(31,32)33)17-12-38-19(34-17)9-16(22(28)37-38)21(15-6-7-15)36-20(39)8-14-10-26(29,30)11-14/h9,12,14-15,18,21H,6-8,10-11,13H2,1-5H3,(H,35,40)(H,36,39)/t18-,21+/m0/s1
• InChIKey: YTPUUAXWSNRYBN-GHTZIAJQSA-N
• XLogP: 6.31
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.05
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate (CID 166500427) is tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](COC(C)(C)C(F)(F)F)c1cn2nc(Cl)c([C@H](NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1.

What is the InChIKey of tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate?

The InChIKey is YTPUUAXWSNRYBN-GHTZIAJQSA-N. The full InChI is InChI=1S/C27H35ClF5N5O4/c1-24(2,3)42-23(40)35-18(13-41-25(4,5)27(31,32)33)17-12-38-19(34-17)9-16(22(28)37-38)21(15-6-7-15)36-20(39)8-14-10-26(29,30)11-14/h9,12,14-15,18,21H,6-8,10-11,13H2,1-5H3,(H,35,40)(H,36,39)/t18-,21+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate?

tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate has a molecular weight of 624.05 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[6-chloro-7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]carbamate is sourced from PubChem (CID 166500427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).