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

C27H31F5N6O4 — CID 166499977

IUPAC5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide
SMILESCCOc1noc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c1C(N)=O
InChIInChI=1S/C27H31F5N6O4/c1-2-41-25-21(24(33)40)23(42-37-25)20(14-5-8-26(28,29)9-6-14)17-13-38-18(35-17)11-16(12-34-38)22(15-3-4-15)36-19(39)7-10-27(30,31)32/h11-15,20,22H,2-10H2,1H3,(H2,33,40)(H,36,39)/t20-,22+/m0/s1
InChIKeyBRANGHARQCCEEY-RBBKRZOGSA-N
MW598.57 g/mol
LogP5.08
Rot. Bonds11

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

5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide (PubChem CID 166499977) has the molecular formula C27H31F5N6O4 and a molecular weight of 598.57 g/mol. Its IUPAC name is 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide
PubChem CID166499977
Molecular FormulaC27H31F5N6O4
Molecular Weight598.57 g/mol
Exact Mass598.23
IUPAC Name5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide
SMILESCCOc1noc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c1C(N)=O
InChIInChI=1S/C27H31F5N6O4/c1-2-41-25-21(24(33)40)23(42-37-25)20(14-5-8-26(28,29)9-6-14)17-13-38-18(35-17)11-16(12-34-38)22(15-3-4-15)36-19(39)7-10-27(30,31)32/h11-15,20,22H,2-10H2,1H3,(H2,33,40)(H,36,39)/t20-,22+/m0/s1
InChIKeyBRANGHARQCCEEY-RBBKRZOGSA-N
XLogP5.08
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide (CID 166499977) is 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide is CCOc1noc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c1C(N)=O.
What is the InChIKey of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide?
The InChIKey is BRANGHARQCCEEY-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H31F5N6O4/c1-2-41-25-21(24(33)40)23(42-37-25)20(14-5-8-26(28,29)9-6-14)17-13-38-18(35-17)11-16(12-34-38)22(15-3-4-15)36-19(39)7-10-27(30,31)32/h11-15,20,22H,2-10H2,1H3,(H2,33,40)(H,36,39)/t20-,22+/m0/s1.
What are the key properties of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide?
5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide has a molecular weight of 598.57 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 166499977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).