dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide

C38H46F4Li2N10O9 — CID 159470363

IUPACdilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1cn(CC(F)CCn2ccc(NC(=O)CC3CCC3)c(F)c2=O)nn1.O=C(CC1CCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)[O-])nn2)c(=O)c1F.[Li+].[Li+].[OH-]
InChIInChI=1S/C20H25F2N5O4.C18H21F2N5O4.2Li.H2O/c1-2-31-20(30)16-12-27(25-24-16)11-14(21)6-8-26-9-7-15(18(22)19(26)29)23-17(28)10-13-4-3-5-13;19-12(9-25-10-14(18(28)29)22-23-25)4-6-24-7-5-13(16(20)17(24)27)21-15(26)8-11-2-1-3-11;;;/h7,9,12-14H,2-6,8,10-11H2,1H3,(H,23,28);5,7,10-12H,1-4,6,8-9H2,(H,21,26)(H,28,29);;;1H2/q;;2*+1;/p-2
InChIKeyMLUXQVIJXMRYBA-UHFFFAOYSA-L
MW876.72 g/mol
LogP-3.36
Rot. Bonds19

About dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide

dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide (PubChem CID 159470363) has the molecular formula C38H46F4Li2N10O9 and a molecular weight of 876.72 g/mol. Its IUPAC name is dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide.

Molecular Properties

Compound Namedilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide
PubChem CID159470363
Molecular FormulaC38H46F4Li2N10O9
Molecular Weight876.72 g/mol
Exact Mass876.37
IUPAC Namedilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1cn(CC(F)CCn2ccc(NC(=O)CC3CCC3)c(F)c2=O)nn1.O=C(CC1CCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)[O-])nn2)c(=O)c1F.[Li+].[Li+].[OH-]
InChIInChI=1S/C20H25F2N5O4.C18H21F2N5O4.2Li.H2O/c1-2-31-20(30)16-12-27(25-24-16)11-14(21)6-8-26-9-7-15(18(22)19(26)29)23-17(28)10-13-4-3-5-13;19-12(9-25-10-14(18(28)29)22-23-25)4-6-24-7-5-13(16(20)17(24)27)21-15(26)8-11-2-1-3-11;;;/h7,9,12-14H,2-6,8,10-11H2,1H3,(H,23,28);5,7,10-12H,1-4,6,8-9H2,(H,21,26)(H,28,29);;;1H2/q;;2*+1;/p-2
InChIKeyMLUXQVIJXMRYBA-UHFFFAOYSA-L
XLogP-3.36
TPSA260.05 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.72
LogP ≤ 5-3.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide with MolForge

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Related Compounds

1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
CID 118622144
1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622281
1-[4-[4-[(2-cyclohexylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(1,1-difluorobut-3-enyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 162574569
tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 118622335
1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622393
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
CID 118638897
1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 144993163
1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid
CID 118622464
1-[(2S)-2-fluoro-4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622223
N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide
CID 144993176
1-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-fluorobutyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;ethyl 2-chloro-2-oxoacetate;1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-oxo-2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide;piperidine
CID 158051002
1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622540

Frequently Asked Questions

What is the IUPAC name of dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide?
The IUPAC name of dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide (CID 159470363) is dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide.
What is the SMILES notation for dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide?
The canonical SMILES for dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide is CCOC(=O)c1cn(CC(F)CCn2ccc(NC(=O)CC3CCC3)c(F)c2=O)nn1.O=C(CC1CCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)[O-])nn2)c(=O)c1F.[Li+].[Li+].[OH-].
What is the InChIKey of dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide?
The InChIKey is MLUXQVIJXMRYBA-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H25F2N5O4.C18H21F2N5O4.2Li.H2O/c1-2-31-20(30)16-12-27(25-24-16)11-14(21)6-8-26-9-7-15(18(22)19(26)29)23-17(28)10-13-4-3-5-13;19-12(9-25-10-14(18(28)29)22-23-25)4-6-24-7-5-13(16(20)17(24)27)21-15(26)8-11-2-1-3-11;;;/h7,9,12-14H,2-6,8,10-11H2,1H3,(H,23,28);5,7,10-12H,1-4,6,8-9H2,(H,21,26)(H,28,29);;;1H2/q;;2*+1;/p-2.
What are the key properties of dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide?
dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide has a molecular weight of 876.72 g/mol, XLogP of -3.36, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide is sourced from PubChem (CID 159470363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).