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

C27H31F5N6O4 — CID 157031038

IUPACN-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide
SMILESCCOc1conc1C(=O)NC(c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H31F5N6O4/c1-2-41-19-14-42-37-24(19)25(40)36-23(16-5-8-26(28,29)9-6-16)18-13-38-20(34-18)11-17(12-33-38)22(15-3-4-15)35-21(39)7-10-27(30,31)32/h11-16,22-23H,2-10H2,1H3,(H,35,39)(H,36,40)/t22-,23?/m1/s1
InChIKeyPEXOOIWFLKHPPF-WTQRLHSKSA-N
MW598.57 g/mol
LogP5.32
Rot. Bonds11

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

N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide (PubChem CID 157031038) has the molecular formula C27H31F5N6O4 and a molecular weight of 598.57 g/mol. Its IUPAC name is N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide
PubChem CID157031038
Molecular FormulaC27H31F5N6O4
Molecular Weight598.57 g/mol
Exact Mass598.23
IUPAC NameN-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide
SMILESCCOc1conc1C(=O)NC(c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H31F5N6O4/c1-2-41-19-14-42-37-24(19)25(40)36-23(16-5-8-26(28,29)9-6-16)18-13-38-20(34-18)11-17(12-33-38)22(15-3-4-15)35-21(39)7-10-27(30,31)32/h11-16,22-23H,2-10H2,1H3,(H,35,39)(H,36,40)/t22-,23?/m1/s1
InChIKeyPEXOOIWFLKHPPF-WTQRLHSKSA-N
XLogP5.32
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide (CID 157031038) is N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide is CCOc1conc1C(=O)NC(c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide?
The InChIKey is PEXOOIWFLKHPPF-WTQRLHSKSA-N. The full InChI is InChI=1S/C27H31F5N6O4/c1-2-41-19-14-42-37-24(19)25(40)36-23(16-5-8-26(28,29)9-6-16)18-13-38-20(34-18)11-17(12-33-38)22(15-3-4-15)35-21(39)7-10-27(30,31)32/h11-16,22-23H,2-10H2,1H3,(H,35,39)(H,36,40)/t22-,23?/m1/s1.
What are the key properties of N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide?
N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide has a molecular weight of 598.57 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 157031038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).