tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C26H34F5N5O3 — CID 166500615

IUPACtert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H34F5N5O3/c1-24(2,3)39-23(38)35-22(16-6-9-25(27,28)10-7-16)18-14-36-19(33-18)12-17(13-32-36)21(15-4-5-15)34-20(37)8-11-26(29,30)31/h12-16,21-22H,4-11H2,1-3H3,(H,34,37)(H,35,38)/t21-,22+/m1/s1
InChIKeyVGPNICGSKAZMQY-YADHBBJMSA-N
MW559.58 g/mol
LogP6.03
Rot. Bonds8

About tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166500615) has the molecular formula C26H34F5N5O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID166500615
Molecular FormulaC26H34F5N5O3
Molecular Weight559.58 g/mol
Exact Mass559.26
IUPAC Nametert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H34F5N5O3/c1-24(2,3)39-23(38)35-22(16-6-9-25(27,28)10-7-16)18-14-36-19(33-18)12-17(13-32-36)21(15-4-5-15)34-20(37)8-11-26(29,30)31/h12-16,21-22H,4-11H2,1-3H3,(H,34,37)(H,35,38)/t21-,22+/m1/s1
InChIKeyVGPNICGSKAZMQY-YADHBBJMSA-N
XLogP6.03
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166500615) is tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is VGPNICGSKAZMQY-YADHBBJMSA-N. The full InChI is InChI=1S/C26H34F5N5O3/c1-24(2,3)39-23(38)35-22(16-6-9-25(27,28)10-7-16)18-14-36-19(33-18)12-17(13-32-36)21(15-4-5-15)34-20(37)8-11-26(29,30)31/h12-16,21-22H,4-11H2,1-3H3,(H,34,37)(H,35,38)/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 559.58 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166500615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).