lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide

C26H24FLiN4O5 — CID 143601878

IUPAClithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
SMILESCc1cc(C[N-]C(=O)c2cc(CN(CC(=O)O)C3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F.[Li+]
InChIInChI=1S/C26H25FN4O5.Li/c1-15-8-16(2-6-21(15)27)11-28-25(34)22-10-19(29-14-30-22)12-31(13-24(32)33)23-7-4-17-9-18(26(35)36)3-5-20(17)23;/h2-3,5-6,8-10,14,23H,4,7,11-13H2,1H3,(H3,28,32,33,34,35,36);/q;+1/p-1
InChIKeyRTSQVWQFQPUQKX-UHFFFAOYSA-M
MW498.44 g/mol
LogP0.91
Rot. Bonds9

About lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide

lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide (PubChem CID 143601878) has the molecular formula C26H24FLiN4O5 and a molecular weight of 498.44 g/mol. Its IUPAC name is lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide.

Molecular Properties

Compound Namelithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
PubChem CID143601878
Molecular FormulaC26H24FLiN4O5
Molecular Weight498.44 g/mol
Exact Mass498.19
IUPAC Namelithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
SMILESCc1cc(C[N-]C(=O)c2cc(CN(CC(=O)O)C3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F.[Li+]
InChIInChI=1S/C26H25FN4O5.Li/c1-15-8-16(2-6-21(15)27)11-28-25(34)22-10-19(29-14-30-22)12-31(13-24(32)33)23-7-4-17-9-18(26(35)36)3-5-20(17)23;/h2-3,5-6,8-10,14,23H,4,7,11-13H2,1H3,(H3,28,32,33,34,35,36);/q;+1/p-1
InChIKeyRTSQVWQFQPUQKX-UHFFFAOYSA-M
XLogP0.91
TPSA134.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
The IUPAC name of lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide (CID 143601878) is lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide.
What is the SMILES notation for lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
The canonical SMILES for lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide is Cc1cc(C[N-]C(=O)c2cc(CN(CC(=O)O)C3CCc4cc(C(=O)O)ccc43)ncn2)ccc1F.[Li+].
What is the InChIKey of lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
The InChIKey is RTSQVWQFQPUQKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25FN4O5.Li/c1-15-8-16(2-6-21(15)27)11-28-25(34)22-10-19(29-14-30-22)12-31(13-24(32)33)23-7-4-17-9-18(26(35)36)3-5-20(17)23;/h2-3,5-6,8-10,14,23H,4,7,11-13H2,1H3,(H3,28,32,33,34,35,36);/q;+1/p-1.
What are the key properties of lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide has a molecular weight of 498.44 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide is sourced from PubChem (CID 143601878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).