N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide

C27H31F4N7O4 — CID 167246189

IUPACN-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1nonc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H31F4N7O4/c1-41-25-23(36-42-37-25)24(40)35-22(16-4-6-26(28,29)7-5-16)18-13-38-19(33-18)9-17(12-32-38)21(15-2-3-15)34-20(39)8-14-10-27(30,31)11-14/h9,12-16,21-22H,2-8,10-11H2,1H3,(H,34,39)(H,35,40)/t21?,22-/m0/s1
InChIKeyBMENJPZBDAQWQT-KEKNWZKVSA-N
MW593.58 g/mol
LogP4.42
Rot. Bonds10

About N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide

N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167246189) has the molecular formula C27H31F4N7O4 and a molecular weight of 593.58 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide
PubChem CID167246189
Molecular FormulaC27H31F4N7O4
Molecular Weight593.58 g/mol
Exact Mass593.24
IUPAC NameN-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1nonc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H31F4N7O4/c1-41-25-23(36-42-37-25)24(40)35-22(16-4-6-26(28,29)7-5-16)18-13-38-19(33-18)9-17(12-32-38)21(15-2-3-15)34-20(39)8-14-10-27(30,31)11-14/h9,12-16,21-22H,2-8,10-11H2,1H3,(H,34,39)(H,35,40)/t21?,22-/m0/s1
InChIKeyBMENJPZBDAQWQT-KEKNWZKVSA-N
XLogP4.42
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

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-[[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
N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide
CID 157030963
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-(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-[3-(2,2-difluorocyclopropyl)propanoylamino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167245972
N-[(S)-[7-[(R)-cyclopropyl-[3-(2,2-difluorocyclopropyl)propanoylamino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 157030541
(2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide
CID 167245298
(2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166825393
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
N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide
CID 157031487
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

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide (CID 167246189) is N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide is COc1nonc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is BMENJPZBDAQWQT-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H31F4N7O4/c1-41-25-23(36-42-37-25)24(40)35-22(16-4-6-26(28,29)7-5-16)18-13-38-19(33-18)9-17(12-32-38)21(15-2-3-15)34-20(39)8-14-10-27(30,31)11-14/h9,12-16,21-22H,2-8,10-11H2,1H3,(H,34,39)(H,35,40)/t21?,22-/m0/s1.
What are the key properties of N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 593.58 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167246189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).