tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate

C27H36F5N5O3 — CID 167246241

IUPACtert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(C)(C)C(F)(F)F)c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1
InChIInChI=1S/C27H36F5N5O3/c1-24(2,3)40-23(39)35-18(12-25(4,5)27(30,31)32)19-14-37-20(34-19)9-17(13-33-37)22(16-6-7-16)36-21(38)8-15-10-26(28,29)11-15/h9,13-16,18,22H,6-8,10-12H2,1-5H3,(H,35,39)(H,36,38)/t18-,22?/m0/s1
InChIKeyYAPNPFDEQYUYPH-HXBUSHRASA-N
MW573.61 g/mol
LogP6.28
Rot. Bonds9

About tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate

tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate (PubChem CID 167246241) has the molecular formula C27H36F5N5O3 and a molecular weight of 573.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate
PubChem CID167246241
Molecular FormulaC27H36F5N5O3
Molecular Weight573.61 g/mol
Exact Mass573.27
IUPAC Nametert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(C)(C)C(F)(F)F)c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1
InChIInChI=1S/C27H36F5N5O3/c1-24(2,3)40-23(39)35-18(12-25(4,5)27(30,31)32)19-14-37-20(34-19)9-17(13-33-37)22(16-6-7-16)36-21(38)8-15-10-26(28,29)11-15/h9,13-16,18,22H,6-8,10-12H2,1-5H3,(H,35,39)(H,36,38)/t18-,22?/m0/s1
InChIKeyYAPNPFDEQYUYPH-HXBUSHRASA-N
XLogP6.28
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate (CID 167246241) is tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(C)(C)C(F)(F)F)c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1.
What is the InChIKey of tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate?
The InChIKey is YAPNPFDEQYUYPH-HXBUSHRASA-N. The full InChI is InChI=1S/C27H36F5N5O3/c1-24(2,3)40-23(39)35-18(12-25(4,5)27(30,31)32)19-14-37-20(34-19)9-17(13-33-37)22(16-6-7-16)36-21(38)8-15-10-26(28,29)11-15/h9,13-16,18,22H,6-8,10-12H2,1-5H3,(H,35,39)(H,36,38)/t18-,22?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate?
tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate has a molecular weight of 573.61 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate is sourced from PubChem (CID 167246241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).