lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide

C72H66Cl6F4LiN17O12 — CID 159292323

IUPAClithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide
SMILESCC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)c3nccn23)C(=O)O)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)c3nccn23)C(=O)OC)c(F)c1.COC(=O)[C@@H](N)Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)c2nccn12.[Li+].[OH-]
InChIInChI=1S/C28H26Cl2F2N6O4.C27H24Cl2F2N6O4.C17H15Cl2N5O3.Li.H2O/c1-4-14(2)35-15-9-19(31)24(20(32)10-15)27(40)37-22(28(41)42-3)11-16-5-6-21(25-34-7-8-38(16)25)36-26(39)23-17(29)12-33-13-18(23)30;1-3-13(2)34-14-8-18(30)23(19(31)9-14)26(39)36-21(27(40)41)10-15-4-5-20(24-33-6-7-37(15)24)35-25(38)22-16(28)11-32-12-17(22)29;1-27-17(26)12(20)6-9-2-3-13(15-22-4-5-24(9)15)23-16(25)14-10(18)7-21-8-11(14)19;;/h5-10,12-14,22,35H,4,11H2,1-3H3,(H,36,39)(H,37,40);4-9,11-13,21,34H,3,10H2,1-2H3,(H,35,38)(H,36,39)(H,40,41);2-5,7-8,12H,6,20H2,1H3,(H,23,25);;1H2/q;;;+1;/p-1/t14-,22-;13-,21-;12-;;/m000../s1
InChIKeyLAGYJZZFULPVNX-KJXSOMQDSA-M
MW1657.08 g/mol
LogP9.65
Rot. Bonds25

About lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide

lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide (PubChem CID 159292323) has the molecular formula C72H66Cl6F4LiN17O12 and a molecular weight of 1657.08 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide.

Molecular Properties

Compound Namelithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide
PubChem CID159292323
Molecular FormulaC72H66Cl6F4LiN17O12
Molecular Weight1657.08 g/mol
Exact Mass1653.33
IUPAC Namelithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide
SMILESCC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)c3nccn23)C(=O)O)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)c3nccn23)C(=O)OC)c(F)c1.COC(=O)[C@@H](N)Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)c2nccn12.[Li+].[OH-]
InChIInChI=1S/C28H26Cl2F2N6O4.C27H24Cl2F2N6O4.C17H15Cl2N5O3.Li.H2O/c1-4-14(2)35-15-9-19(31)24(20(32)10-15)27(40)37-22(28(41)42-3)11-16-5-6-21(25-34-7-8-38(16)25)36-26(39)23-17(29)12-33-13-18(23)30;1-3-13(2)34-14-8-18(30)23(19(31)9-14)26(39)36-21(27(40)41)10-15-4-5-20(24-33-6-7-37(15)24)35-25(38)22-16(28)11-32-12-17(22)29;1-27-17(26)12(20)6-9-2-3-13(15-22-4-5-24(9)15)23-16(25)14-10(18)7-21-8-11(14)19;;/h5-10,12-14,22,35H,4,11H2,1-3H3,(H,36,39)(H,37,40);4-9,11-13,21,34H,3,10H2,1-2H3,(H,35,38)(H,36,39)(H,40,41);2-5,7-8,12H,6,20H2,1H3,(H,23,25);;1H2/q;;;+1;/p-1/t14-,22-;13-,21-;12-;;/m000../s1
InChIKeyLAGYJZZFULPVNX-KJXSOMQDSA-M
XLogP9.65
TPSA406.05 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001657.08
LogP ≤ 59.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide with MolForge

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Related Compounds

methyl (2R)-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]-3-pyridin-2-ylpropanoate
CID 58155576
(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583398
2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583399
2-[[2,6-Difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583401
(2S)-3-[8-[6-amino-3-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146583420
3-[8-[6-amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146583424
3-[8-[6-Amino-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146583427
(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583435
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146583436
2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583437
3-[8-(2,6-Dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoyl]amino]propanoic acid
CID 146583438
2-[[2-Chloro-6-fluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583439

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide?
The IUPAC name of lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide (CID 159292323) is lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide.
What is the SMILES notation for lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide?
The canonical SMILES for lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide is CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)c3nccn23)C(=O)O)c(F)c1.CC[C@H](C)Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)c3nccn23)C(=O)OC)c(F)c1.COC(=O)[C@@H](N)Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)c2nccn12.[Li+].[OH-].
What is the InChIKey of lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide?
The InChIKey is LAGYJZZFULPVNX-KJXSOMQDSA-M. The full InChI is InChI=1S/C28H26Cl2F2N6O4.C27H24Cl2F2N6O4.C17H15Cl2N5O3.Li.H2O/c1-4-14(2)35-15-9-19(31)24(20(32)10-15)27(40)37-22(28(41)42-3)11-16-5-6-21(25-34-7-8-38(16)25)36-26(39)23-17(29)12-33-13-18(23)30;1-3-13(2)34-14-8-18(30)23(19(31)9-14)26(39)36-21(27(40)41)10-15-4-5-20(24-33-6-7-37(15)24)35-25(38)22-16(28)11-32-12-17(22)29;1-27-17(26)12(20)6-9-2-3-13(15-22-4-5-24(9)15)23-16(25)14-10(18)7-21-8-11(14)19;;/h5-10,12-14,22,35H,4,11H2,1-3H3,(H,36,39)(H,37,40);4-9,11-13,21,34H,3,10H2,1-2H3,(H,35,38)(H,36,39)(H,40,41);2-5,7-8,12H,6,20H2,1H3,(H,23,25);;1H2/q;;;+1;/p-1/t14-,22-;13-,21-;12-;;/m000../s1.
What are the key properties of lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide?
lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide has a molecular weight of 1657.08 g/mol, XLogP of 9.65, 25 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[(3,5-dichloropyridine-4-carbonyl)amino]imidazo[1,2-a]pyridin-5-yl]propanoate;hydroxide is sourced from PubChem (CID 159292323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).