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

C27H31F4N7O3 — CID 157030547

IUPAC4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(CCC(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C27H31F4N7O3/c28-19(29)5-6-21(39)34-22(14-1-2-14)17-11-20-33-18(13-38(20)32-12-17)23(16-7-9-27(30,31)10-8-16)35-26(40)25-24(15-3-4-15)36-41-37-25/h11-16,19,22-23H,1-10H2,(H,34,39)(H,35,40)/t22-,23+/m1/s1
InChIKeyNILHBHQAUDJBFR-PKTZIBPZSA-N
MW577.58 g/mol
LogP4.90
Rot. Bonds11

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

4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 157030547) has the molecular formula C27H31F4N7O3 and a molecular weight of 577.58 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID157030547
Molecular FormulaC27H31F4N7O3
Molecular Weight577.58 g/mol
Exact Mass577.24
IUPAC Name4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(CCC(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C27H31F4N7O3/c28-19(29)5-6-21(39)34-22(14-1-2-14)17-11-20-33-18(13-38(20)32-12-17)23(16-7-9-27(30,31)10-8-16)35-26(40)25-24(15-3-4-15)36-41-37-25/h11-16,19,22-23H,1-10H2,(H,34,39)(H,35,40)/t22-,23+/m1/s1
InChIKeyNILHBHQAUDJBFR-PKTZIBPZSA-N
XLogP4.90
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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
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-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 157031400
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-[(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
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-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166500635
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-[(R)-cyclopropyl-[[(2R)-2-cyclopropyl-2-fluoroacetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 163526034
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
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (CID 157030547) is 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is O=C(CCC(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is NILHBHQAUDJBFR-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H31F4N7O3/c28-19(29)5-6-21(39)34-22(14-1-2-14)17-11-20-33-18(13-38(20)32-12-17)23(16-7-9-27(30,31)10-8-16)35-26(40)25-24(15-3-4-15)36-41-37-25/h11-16,19,22-23H,1-10H2,(H,34,39)(H,35,40)/t22-,23+/m1/s1.
What are the key properties of 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 577.58 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 157030547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).