tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

C25H34F5N5O3 — CID 157031417

IUPACtert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESCC(CC(=O)N[C@H](C)c1cnn2cc(C(NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1)C(F)(F)F
InChIInChI=1S/C25H34F5N5O3/c1-14(25(28,29)30)10-20(36)32-15(2)17-11-19-33-18(13-35(19)31-12-17)21(34-22(37)38-23(3,4)5)16-6-8-24(26,27)9-7-16/h11-16,21H,6-10H2,1-5H3,(H,32,36)(H,34,37)/t14?,15-,21?/m1/s1
InChIKeyRFBZGBMTVFOABG-FAGJFJLWSA-N
MW547.57 g/mol
LogP5.89
Rot. Bonds7

About tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 157031417) has the molecular formula C25H34F5N5O3 and a molecular weight of 547.57 g/mol. Its IUPAC name is tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
PubChem CID157031417
Molecular FormulaC25H34F5N5O3
Molecular Weight547.57 g/mol
Exact Mass547.26
IUPAC Nametert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESCC(CC(=O)N[C@H](C)c1cnn2cc(C(NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1)C(F)(F)F
InChIInChI=1S/C25H34F5N5O3/c1-14(25(28,29)30)10-20(36)32-15(2)17-11-19-33-18(13-35(19)31-12-17)21(34-22(37)38-23(3,4)5)16-6-8-24(26,27)9-7-16/h11-16,21H,6-10H2,1-5H3,(H,32,36)(H,34,37)/t14?,15-,21?/m1/s1
InChIKeyRFBZGBMTVFOABG-FAGJFJLWSA-N
XLogP5.89
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 157031417) is tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is CC(CC(=O)N[C@H](C)c1cnn2cc(C(NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The InChIKey is RFBZGBMTVFOABG-FAGJFJLWSA-N. The full InChI is InChI=1S/C25H34F5N5O3/c1-14(25(28,29)30)10-20(36)32-15(2)17-11-19-33-18(13-35(19)31-12-17)21(34-22(37)38-23(3,4)5)16-6-8-24(26,27)9-7-16/h11-16,21H,6-10H2,1-5H3,(H,32,36)(H,34,37)/t14?,15-,21?/m1/s1.
What are the key properties of tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 547.57 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4,4-difluorocyclohexyl)-[7-[(1R)-1-[(4,4,4-trifluoro-3-methylbutanoyl)amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 157031417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).