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

C26H29F5N6O3 — CID 157030819

IUPACN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H29F5N6O3/c1-14-23(40-13-32-14)24(39)36-22(16-4-7-25(27,28)8-5-16)18-12-37-19(34-18)10-17(11-33-37)21(15-2-3-15)35-20(38)6-9-26(29,30)31/h10-13,15-16,21-22H,2-9H2,1H3,(H,35,38)(H,36,39)/t21-,22+/m1/s1
InChIKeyJBZWLMKMTFEOME-YADHBBJMSA-N
MW568.55 g/mol
LogP5.23
Rot. Bonds9

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

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 157030819) has the molecular formula C26H29F5N6O3 and a molecular weight of 568.55 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID157030819
Molecular FormulaC26H29F5N6O3
Molecular Weight568.55 g/mol
Exact Mass568.22
IUPAC NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H29F5N6O3/c1-14-23(40-13-32-14)24(39)36-22(16-4-7-25(27,28)8-5-16)18-12-37-19(34-18)10-17(11-33-37)21(15-2-3-15)35-20(38)6-9-26(29,30)31/h10-13,15-16,21-22H,2-9H2,1H3,(H,35,38)(H,36,39)/t21-,22+/m1/s1
InChIKeyJBZWLMKMTFEOME-YADHBBJMSA-N
XLogP5.23
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide (CID 157030819) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1ncoc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is JBZWLMKMTFEOME-YADHBBJMSA-N. The full InChI is InChI=1S/C26H29F5N6O3/c1-14-23(40-13-32-14)24(39)36-22(16-4-7-25(27,28)8-5-16)18-12-37-19(34-18)10-17(11-33-37)21(15-2-3-15)35-20(38)6-9-26(29,30)31/h10-13,15-16,21-22H,2-9H2,1H3,(H,35,38)(H,36,39)/t21-,22+/m1/s1.
What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 568.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 157030819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).