N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

C28H34F5N7O3 — CID 170339599

IUPACN-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)c(C(C)O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H34F5N7O3/c1-3-39-22(6-9-35-39)26(43)37-24(16-4-7-27(29,30)8-5-16)21-14-40-23(36-21)12-19(15(2)41)20(38-40)11-17-10-18(28(31,32)33)13-34-25(17)42/h6,9,12,14-18,24,41H,3-5,7-8,10-11,13H2,1-2H3,(H,34,42)(H,37,43)/t15?,17?,18-,24?/m1/s1
InChIKeyCFSUUPQVBSCAPL-QLKOAETASA-N
MW611.62 g/mol
LogP4.15
Rot. Bonds8

About N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170339599) has the molecular formula C28H34F5N7O3 and a molecular weight of 611.62 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID170339599
Molecular FormulaC28H34F5N7O3
Molecular Weight611.62 g/mol
Exact Mass611.26
IUPAC NameN-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)c(C(C)O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H34F5N7O3/c1-3-39-22(6-9-35-39)26(43)37-24(16-4-7-27(29,30)8-5-16)21-14-40-23(36-21)12-19(15(2)41)20(38-40)11-17-10-18(28(31,32)33)13-34-25(17)42/h6,9,12,14-18,24,41H,3-5,7-8,10-11,13H2,1-2H3,(H,34,42)(H,37,43)/t15?,17?,18-,24?/m1/s1
InChIKeyCFSUUPQVBSCAPL-QLKOAETASA-N
XLogP4.15
TPSA126.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.62
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339879
N-[(S)-(4,4-difluorocyclohexyl)-[7-[methyl(oxan-4-yl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339826
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170598855
N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 178065115
N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 178065111
[(S)-(4,4-difluorocyclohexyl)-[7-[methyl(oxan-4-yl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamic acid
CID 170340124
N-[(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170598534
[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
CID 170339845
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide
CID 170339848
N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-propan-2-yltriazole-4-carboxamide
CID 170340291
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 170339968
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
CID 170340522

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 170339599) is N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)c(C(C)O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is CFSUUPQVBSCAPL-QLKOAETASA-N. The full InChI is InChI=1S/C28H34F5N7O3/c1-3-39-22(6-9-35-39)26(43)37-24(16-4-7-27(29,30)8-5-16)21-14-40-23(36-21)12-19(15(2)41)20(38-40)11-17-10-18(28(31,32)33)13-34-25(17)42/h6,9,12,14-18,24,41H,3-5,7-8,10-11,13H2,1-2H3,(H,34,42)(H,37,43)/t15?,17?,18-,24?/m1/s1.
What are the key properties of N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 611.62 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170339599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).