N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

C24H27F5N6O3 — CID 166500215

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](c1cn2ncc(C(C)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H27F5N6O3/c1-13(31-20(36)5-8-24(27,28)29)16-9-19-32-18(11-35(19)30-10-16)21(15-3-6-23(25,26)7-4-15)33-22(37)17-12-38-34-14(17)2/h9-13,15,21H,3-8H2,1-2H3,(H,31,36)(H,33,37)/t13?,21-/m0/s1
InChIKeyXSLKFHZKGPRWMP-KCSFHACMSA-N
MW542.51 g/mol
LogP4.84
Rot. Bonds8

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 166500215) has the molecular formula C24H27F5N6O3 and a molecular weight of 542.51 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID166500215
Molecular FormulaC24H27F5N6O3
Molecular Weight542.51 g/mol
Exact Mass542.21
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](c1cn2ncc(C(C)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H27F5N6O3/c1-13(31-20(36)5-8-24(27,28)29)16-9-19-32-18(11-35(19)30-10-16)21(15-3-6-23(25,26)7-4-15)33-22(37)17-12-38-34-14(17)2/h9-13,15,21H,3-8H2,1-2H3,(H,31,36)(H,33,37)/t13?,21-/m0/s1
InChIKeyXSLKFHZKGPRWMP-KCSFHACMSA-N
XLogP4.84
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 166500215) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)N[C@H](c1cn2ncc(C(C)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is XSLKFHZKGPRWMP-KCSFHACMSA-N. The full InChI is InChI=1S/C24H27F5N6O3/c1-13(31-20(36)5-8-24(27,28)29)16-9-19-32-18(11-35(19)30-10-16)21(15-3-6-23(25,26)7-4-15)33-22(37)17-12-38-34-14(17)2/h9-13,15,21H,3-8H2,1-2H3,(H,31,36)(H,33,37)/t13?,21-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 542.51 g/mol, XLogP of 4.84, 8 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-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 166500215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).