(3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C27H32F3N7O4 — CID 170340106

IUPAC(3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1nccc1C(=O)N[C@H](c1cn2nc(C[C@@]3(C(=O)O)C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCCCCC1
InChIInChI=1S/C27H32F3N7O4/c1-2-36-19(11-12-31-36)23(38)34-22(16-7-5-3-4-6-8-16)18-15-37-21(32-18)10-9-17(35-37)13-26(25(40)41)14-20(27(28,29)30)33-24(26)39/h9-12,15-16,20,22H,2-8,13-14H2,1H3,(H,33,39)(H,34,38)(H,40,41)/t20-,22-,26+/m0/s1
InChIKeyNKWXDLXMCJCVQZ-WDZJFXIESA-N
MW575.59 g/mol
LogP3.45
Rot. Bonds8

About (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 170340106) has the molecular formula C27H32F3N7O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID170340106
Molecular FormulaC27H32F3N7O4
Molecular Weight575.59 g/mol
Exact Mass575.25
IUPAC Name(3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1nccc1C(=O)N[C@H](c1cn2nc(C[C@@]3(C(=O)O)C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCCCCC1
InChIInChI=1S/C27H32F3N7O4/c1-2-36-19(11-12-31-36)23(38)34-22(16-7-5-3-4-6-8-16)18-15-37-21(32-18)10-9-17(35-37)13-26(25(40)41)14-20(27(28,29)30)33-24(26)39/h9-12,15-16,20,22H,2-8,13-14H2,1H3,(H,33,39)(H,34,38)(H,40,41)/t20-,22-,26+/m0/s1
InChIKeyNKWXDLXMCJCVQZ-WDZJFXIESA-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 (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 170340106) is (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCn1nccc1C(=O)N[C@H](c1cn2nc(C[C@@]3(C(=O)O)C[C@@H](C(F)(F)F)NC3=O)ccc2n1)C1CCCCCC1.
What is the InChIKey of (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NKWXDLXMCJCVQZ-WDZJFXIESA-N. The full InChI is InChI=1S/C27H32F3N7O4/c1-2-36-19(11-12-31-36)23(38)34-22(16-7-5-3-4-6-8-16)18-15-37-21(32-18)10-9-17(35-37)13-26(25(40)41)14-20(27(28,29)30)33-24(26)39/h9-12,15-16,20,22H,2-8,13-14H2,1H3,(H,33,39)(H,34,38)(H,40,41)/t20-,22-,26+/m0/s1.
What are the key properties of (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-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 (3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170340106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).