N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide

C24H24F7N7O3 — CID 154984037

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide
SMILESCC(F)(F)c1nocc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H24F7N7O3/c1-22(25,26)19-14(11-41-36-19)20(39)35-18(13-2-4-23(27,28)5-3-13)15-9-38-17(33-15)6-12(7-32-38)8-37-10-16(24(29,30)31)34-21(37)40/h6-7,9,11,13,16,18H,2-5,8,10H2,1H3,(H,34,40)(H,35,39)/t16-,18-/m0/s1
InChIKeyOYSQKCPOVZGQMG-WMZOPIPTSA-N
MW591.49 g/mol
LogP4.58
Rot. Bonds7

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide (PubChem CID 154984037) has the molecular formula C24H24F7N7O3 and a molecular weight of 591.49 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide
PubChem CID154984037
Molecular FormulaC24H24F7N7O3
Molecular Weight591.49 g/mol
Exact Mass591.18
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide
SMILESCC(F)(F)c1nocc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H24F7N7O3/c1-22(25,26)19-14(11-41-36-19)20(39)35-18(13-2-4-23(27,28)5-3-13)15-9-38-17(33-15)6-12(7-32-38)8-37-10-16(24(29,30)31)34-21(37)40/h6-7,9,11,13,16,18H,2-5,8,10H2,1H3,(H,34,40)(H,35,39)/t16-,18-/m0/s1
InChIKeyOYSQKCPOVZGQMG-WMZOPIPTSA-N
XLogP4.58
TPSA117.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide (CID 154984037) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide is CC(F)(F)c1nocc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide?
The InChIKey is OYSQKCPOVZGQMG-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H24F7N7O3/c1-22(25,26)19-14(11-41-36-19)20(39)35-18(13-2-4-23(27,28)5-3-13)15-9-38-17(33-15)6-12(7-32-38)8-37-10-16(24(29,30)31)34-21(37)40/h6-7,9,11,13,16,18H,2-5,8,10H2,1H3,(H,34,40)(H,35,39)/t16-,18-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 591.49 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 154984037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).