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

C25H26F5N7O3 — CID 154984034

IUPAC3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESO=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1conc1C1CC1
InChIInChI=1S/C25H26F5N7O3/c26-24(27)5-3-15(4-6-24)21(34-22(38)16-12-40-35-20(16)14-1-2-14)17-10-37-19(32-17)7-13(8-31-37)9-36-11-18(25(28,29)30)33-23(36)39/h7-8,10,12,14-15,18,21H,1-6,9,11H2,(H,33,39)(H,34,38)/t18-,21-/m0/s1
InChIKeyRJMNXENEGWKIHR-RXVVDRJESA-N
MW567.52 g/mol
LogP4.35
Rot. Bonds7

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

3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 154984034) has the molecular formula C25H26F5N7O3 and a molecular weight of 567.52 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
PubChem CID154984034
Molecular FormulaC25H26F5N7O3
Molecular Weight567.52 g/mol
Exact Mass567.20
IUPAC Name3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESO=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1conc1C1CC1
InChIInChI=1S/C25H26F5N7O3/c26-24(27)5-3-15(4-6-24)21(34-22(38)16-12-40-35-20(16)14-1-2-14)17-10-37-19(32-17)7-13(8-31-37)9-36-11-18(25(28,29)30)33-23(36)39/h7-8,10,12,14-15,18,21H,1-6,9,11H2,(H,33,39)(H,34,38)/t18-,21-/m0/s1
InChIKeyRJMNXENEGWKIHR-RXVVDRJESA-N
XLogP4.35
TPSA117.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide (CID 154984034) is 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide is O=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1conc1C1CC1.
What is the InChIKey of 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is RJMNXENEGWKIHR-RXVVDRJESA-N. The full InChI is InChI=1S/C25H26F5N7O3/c26-24(27)5-3-15(4-6-24)21(34-22(38)16-12-40-35-20(16)14-1-2-14)17-10-37-19(32-17)7-13(8-31-37)9-36-11-18(25(28,29)30)33-23(36)39/h7-8,10,12,14-15,18,21H,1-6,9,11H2,(H,33,39)(H,34,38)/t18-,21-/m0/s1.
What are the key properties of 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide?
3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 567.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 154984034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).