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

C25H25F6N7O3 — CID 164703506

IUPAC5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide
SMILESNC(=O)c1c(C2(F)CC2)noc1[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H25F6N7O3/c26-23(5-6-23)20-18(21(32)39)19(41-36-20)17(13-1-3-24(27,28)4-2-13)14-10-38-16(34-14)7-12(8-33-38)9-37-11-15(25(29,30)31)35-22(37)40/h7-8,10,13,15,17H,1-6,9,11H2,(H2,32,39)(H,35,40)/t15-,17-/m0/s1
InChIKeyKZWXZTSNDPLABD-RDJZCZTQSA-N
MW585.51 g/mol
LogP4.19
Rot. Bonds7

About 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide

5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide (PubChem CID 164703506) has the molecular formula C25H25F6N7O3 and a molecular weight of 585.51 g/mol. Its IUPAC name is 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide
PubChem CID164703506
Molecular FormulaC25H25F6N7O3
Molecular Weight585.51 g/mol
Exact Mass585.19
IUPAC Name5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide
SMILESNC(=O)c1c(C2(F)CC2)noc1[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H25F6N7O3/c26-23(5-6-23)20-18(21(32)39)19(41-36-20)17(13-1-3-24(27,28)4-2-13)14-10-38-16(34-14)7-12(8-33-38)9-37-11-15(25(29,30)31)35-22(37)40/h7-8,10,13,15,17H,1-6,9,11H2,(H2,32,39)(H,35,40)/t15-,17-/m0/s1
InChIKeyKZWXZTSNDPLABD-RDJZCZTQSA-N
XLogP4.19
TPSA131.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide (CID 164703506) is 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide is NC(=O)c1c(C2(F)CC2)noc1[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide?
The InChIKey is KZWXZTSNDPLABD-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H25F6N7O3/c26-23(5-6-23)20-18(21(32)39)19(41-36-20)17(13-1-3-24(27,28)4-2-13)14-10-38-16(34-14)7-12(8-33-38)9-37-11-15(25(29,30)31)35-22(37)40/h7-8,10,13,15,17H,1-6,9,11H2,(H2,32,39)(H,35,40)/t15-,17-/m0/s1.
What are the key properties of 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide?
5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide has a molecular weight of 585.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164703506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).