(5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid

C29H28F5N5O7 — CID 170340428

IUPAC(5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(NC(c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)N(C(=O)O)C3=O)cc2n1)C1CCC(F)(F)CC1)OCc1ccccc1
InChIInChI=1S/C29H28F5N5O7/c30-28(31)8-6-18(7-9-28)22(37-25(43)46-15-16-4-2-1-3-5-16)19-14-38-21(36-19)10-17(13-35-38)11-27(24(41)42)12-20(29(32,33)34)39(23(27)40)26(44)45/h1-5,10,13-14,18,20,22H,6-9,11-12,15H2,(H,37,43)(H,41,42)(H,44,45)/t20-,22?,27?/m0/s1
InChIKeyZWTZLCYDJOZAJK-JIZYPXFJSA-N
MW653.56 g/mol
LogP4.98
Rot. Bonds8

About (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid

(5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 170340428) has the molecular formula C29H28F5N5O7 and a molecular weight of 653.56 g/mol. Its IUPAC name is (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID170340428
Molecular FormulaC29H28F5N5O7
Molecular Weight653.56 g/mol
Exact Mass653.19
IUPAC Name(5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(NC(c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)N(C(=O)O)C3=O)cc2n1)C1CCC(F)(F)CC1)OCc1ccccc1
InChIInChI=1S/C29H28F5N5O7/c30-28(31)8-6-18(7-9-28)22(37-25(43)46-15-16-4-2-1-3-5-16)19-14-38-21(36-19)10-17(13-35-38)11-27(24(41)42)12-20(29(32,33)34)39(23(27)40)26(44)45/h1-5,10,13-14,18,20,22H,6-9,11-12,15H2,(H,37,43)(H,41,42)(H,44,45)/t20-,22?,27?/m0/s1
InChIKeyZWTZLCYDJOZAJK-JIZYPXFJSA-N
XLogP4.98
TPSA163.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.56
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid with MolForge

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Related Compounds

(5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid
CID 170339668
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170550904
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170550912
benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 174237066
methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
CID 170598640
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
CID 167245846
ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 170550928
(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
3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid
CID 170340243
tert-butyl 2-[6-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b][1,2,4]triazin-3-yl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
CID 166454831
(5R)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
CID 170339764
trans-(1S,2S)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 177343328

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid (CID 170340428) is (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid is O=C(NC(c1cn2ncc(CC3(C(=O)O)C[C@@H](C(F)(F)F)N(C(=O)O)C3=O)cc2n1)C1CCC(F)(F)CC1)OCc1ccccc1.
What is the InChIKey of (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is ZWTZLCYDJOZAJK-JIZYPXFJSA-N. The full InChI is InChI=1S/C29H28F5N5O7/c30-28(31)8-6-18(7-9-28)22(37-25(43)46-15-16-4-2-1-3-5-16)19-14-38-21(36-19)10-17(13-35-38)11-27(24(41)42)12-20(29(32,33)34)39(23(27)40)26(44)45/h1-5,10,13-14,18,20,22H,6-9,11-12,15H2,(H,37,43)(H,41,42)(H,44,45)/t20-,22?,27?/m0/s1.
What are the key properties of (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
(5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 653.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 170340428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).