(5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C27H32F3N7O4 — CID 170340173

IUPAC(5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCCCCC1
InChIInChI=1S/C27H32F3N7O4/c1-2-36-19(9-10-31-36)23(38)35-22(17-7-5-3-4-6-8-17)18-15-37-21(33-18)11-16(14-32-37)12-26(25(40)41)13-20(27(28,29)30)34-24(26)39/h9-11,14-15,17,20,22H,2-8,12-13H2,1H3,(H,34,39)(H,35,38)(H,40,41)/t20-,22-,26?/m0/s1
InChIKeyPCFICFDALGBNTA-GPPORYDESA-N
MW575.59 g/mol
LogP3.45
Rot. Bonds8

About (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 170340173) has the molecular formula C27H32F3N7O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID170340173
Molecular FormulaC27H32F3N7O4
Molecular Weight575.59 g/mol
Exact Mass575.25
IUPAC Name(5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCCCCC1
InChIInChI=1S/C27H32F3N7O4/c1-2-36-19(9-10-31-36)23(38)35-22(17-7-5-3-4-6-8-17)18-15-37-21(33-18)11-16(14-32-37)12-26(25(40)41)13-20(27(28,29)30)34-24(26)39/h9-11,14-15,17,20,22H,2-8,12-13H2,1H3,(H,34,39)(H,35,38)(H,40,41)/t20-,22-,26?/m0/s1
InChIKeyPCFICFDALGBNTA-GPPORYDESA-N
XLogP3.45
TPSA143.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 170340173) is (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCCCCC1.
What is the InChIKey of (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PCFICFDALGBNTA-GPPORYDESA-N. The full InChI is InChI=1S/C27H32F3N7O4/c1-2-36-19(9-10-31-36)23(38)35-22(17-7-5-3-4-6-8-17)18-15-37-21(33-18)11-16(14-32-37)12-26(25(40)41)13-20(27(28,29)30)34-24(26)39/h9-11,14-15,17,20,22H,2-8,12-13H2,1H3,(H,34,39)(H,35,38)(H,40,41)/t20-,22-,26?/m0/s1.
What are the key properties of (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 575.59 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170340173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).