lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate

C23H17Cl2F4LiN4O3S — CID 44625550

IUPAClithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5cc(C(F)(F)F)ccc5F)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C23H18Cl2F4N4O3S.Li/c1-8-15(24)16(25)18(30-8)20(34)32-17-11-6-33(7-12(11)17)22-31-14(19(37-22)21(35)36)5-9-4-10(23(27,28)29)2-3-13(9)26;/h2-4,11-12,17,30H,5-7H2,1H3,(H,32,34)(H,35,36);/q;+1/p-1/t11-,12+,17?;
InChIKeyGLUPXWNFVDQGJD-FLJPNMGQSA-M
MW583.32 g/mol
LogP1.07
Rot. Bonds6

About lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate

lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 44625550) has the molecular formula C23H17Cl2F4LiN4O3S and a molecular weight of 583.32 g/mol. Its IUPAC name is lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namelithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate
PubChem CID44625550
Molecular FormulaC23H17Cl2F4LiN4O3S
Molecular Weight583.32 g/mol
Exact Mass582.05
IUPAC Namelithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5cc(C(F)(F)F)ccc5F)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C23H18Cl2F4N4O3S.Li/c1-8-15(24)16(25)18(30-8)20(34)32-17-11-6-33(7-12(11)17)22-31-14(19(37-22)21(35)36)5-9-4-10(23(27,28)29)2-3-13(9)26;/h2-4,11-12,17,30H,5-7H2,1H3,(H,32,34)(H,35,36);/q;+1/p-1/t11-,12+,17?;
InChIKeyGLUPXWNFVDQGJD-FLJPNMGQSA-M
XLogP1.07
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate (CID 44625550) is lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5cc(C(F)(F)F)ccc5F)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+].
What is the InChIKey of lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is GLUPXWNFVDQGJD-FLJPNMGQSA-M. The full InChI is InChI=1S/C23H18Cl2F4N4O3S.Li/c1-8-15(24)16(25)18(30-8)20(34)32-17-11-6-33(7-12(11)17)22-31-14(19(37-22)21(35)36)5-9-4-10(23(27,28)29)2-3-13(9)26;/h2-4,11-12,17,30H,5-7H2,1H3,(H,32,34)(H,35,36);/q;+1/p-1/t11-,12+,17?;.
What are the key properties of lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate?
lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 583.32 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 44625550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).