lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid

C40H31Br2F4LiN6O6S2 — CID 162051212

IUPAClithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C([O-])CNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Li+]
InChIInChI=1S/2C20H16BrF2N3O3S.Li/c2*21-16-9-25-19(30-20(22,23)18(29)24-10-17(27)28)26(16)15-8-7-12(11-5-6-11)13-3-1-2-4-14(13)15;/h2*1-4,7-9,11H,5-6,10H2,(H,24,29)(H,27,28);/q;;+1/p-1
InChIKeyJOMDYKLSWNFUPQ-UHFFFAOYSA-M
MW998.60 g/mol
LogP4.77
Rot. Bonds14

About lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid

lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid (PubChem CID 162051212) has the molecular formula C40H31Br2F4LiN6O6S2 and a molecular weight of 998.60 g/mol. Its IUPAC name is lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid.

Molecular Properties

Compound Namelithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid
PubChem CID162051212
Molecular FormulaC40H31Br2F4LiN6O6S2
Molecular Weight998.60 g/mol
Exact Mass996.02
IUPAC Namelithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C([O-])CNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Li+]
InChIInChI=1S/2C20H16BrF2N3O3S.Li/c2*21-16-9-25-19(30-20(22,23)18(29)24-10-17(27)28)26(16)15-8-7-12(11-5-6-11)13-3-1-2-4-14(13)15;/h2*1-4,7-9,11H,5-6,10H2,(H,24,29)(H,27,28);/q;;+1/p-1
InChIKeyJOMDYKLSWNFUPQ-UHFFFAOYSA-M
XLogP4.77
TPSA171.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.60
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid?
The IUPAC name of lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid (CID 162051212) is lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid.
What is the SMILES notation for lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid?
The canonical SMILES for lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid is O=C(O)CNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C([O-])CNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12.[Li+].
What is the InChIKey of lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid?
The InChIKey is JOMDYKLSWNFUPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C20H16BrF2N3O3S.Li/c2*21-16-9-25-19(30-20(22,23)18(29)24-10-17(27)28)26(16)15-8-7-12(11-5-6-11)13-3-1-2-4-14(13)15;/h2*1-4,7-9,11H,5-6,10H2,(H,24,29)(H,27,28);/q;;+1/p-1.
What are the key properties of lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid?
lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid has a molecular weight of 998.60 g/mol, XLogP of 4.77, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate;2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetic acid is sourced from PubChem (CID 162051212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).