N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

C27H33F4N7O3 — CID 168845709

IUPACN-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)c1nonc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC(C)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H33F4N7O3/c1-14(2)21-24(37-41-36-21)25(40)35-23(16-6-8-27(30,31)9-7-16)18-13-38-19(33-18)10-17(12-32-38)22(15-4-5-15)34-20(39)11-26(3,28)29/h10,12-16,22-23H,4-9,11H2,1-3H3,(H,34,39)(H,35,40)/t22-,23+/m1/s1
InChIKeyJFIKJTNNOVMYQI-PKTZIBPZSA-N
MW579.60 g/mol
LogP5.14
Rot. Bonds10

About N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 168845709) has the molecular formula C27H33F4N7O3 and a molecular weight of 579.60 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
PubChem CID168845709
Molecular FormulaC27H33F4N7O3
Molecular Weight579.60 g/mol
Exact Mass579.26
IUPAC NameN-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)c1nonc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC(C)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H33F4N7O3/c1-14(2)21-24(37-41-36-21)25(40)35-23(16-6-8-27(30,31)9-7-16)18-13-38-19(33-18)10-17(12-32-38)22(15-4-5-15)34-20(39)11-26(3,28)29/h10,12-16,22-23H,4-9,11H2,1-3H3,(H,34,39)(H,35,40)/t22-,23+/m1/s1
InChIKeyJFIKJTNNOVMYQI-PKTZIBPZSA-N
XLogP5.14
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157030964
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 167245263
N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide
CID 167245730
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide
CID 167404128
N-[(S)-[7-[cyclopropyl-[[(3S)-3-ethyl-5,5,5-trifluoropentanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167245375
4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 157031011
4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 166825333
N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166499869
N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-hydroxypropan-2-yl)-1,2,5-oxadiazole-3-carboxamide
CID 166500667
4-cyclopropyl-N-[(S)-[7-[cyclopropyl-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 167245369
N-[(S)-[7-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167245509
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
CID 167245596

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (CID 168845709) is N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is CC(C)c1nonc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC(C)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is JFIKJTNNOVMYQI-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H33F4N7O3/c1-14(2)21-24(37-41-36-21)25(40)35-23(16-6-8-27(30,31)9-7-16)18-13-38-19(33-18)10-17(12-32-38)22(15-4-5-15)34-20(39)11-26(3,28)29/h10,12-16,22-23H,4-9,11H2,1-3H3,(H,34,39)(H,35,40)/t22-,23+/m1/s1.
What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 579.60 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 168845709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).