lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate

C27H21F2LiN6O3 — CID 118962597

IUPAClithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(C)cc(Nc4ccncc4C(=O)[O-])n3)c3ccccc32)c(F)c1.[Li+]
InChIInChI=1S/C27H22F2N6O3.Li/c1-3-38-16-11-20(28)19(21(29)12-16)14-35-23-7-5-4-6-17(23)25(34-35)26-31-15(2)10-24(33-26)32-22-8-9-30-13-18(22)27(36)37;/h4-13H,3,14H2,1-2H3,(H,36,37)(H,30,31,32,33);/q;+1/p-1
InChIKeySMORWBPIVMSTOZ-UHFFFAOYSA-M
MW522.44 g/mol
LogP1.03
Rot. Bonds8

About lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate

lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 118962597) has the molecular formula C27H21F2LiN6O3 and a molecular weight of 522.44 g/mol. Its IUPAC name is lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namelithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID118962597
Molecular FormulaC27H21F2LiN6O3
Molecular Weight522.44 g/mol
Exact Mass522.18
IUPAC Namelithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(C)cc(Nc4ccncc4C(=O)[O-])n3)c3ccccc32)c(F)c1.[Li+]
InChIInChI=1S/C27H22F2N6O3.Li/c1-3-38-16-11-20(28)19(21(29)12-16)14-35-23-7-5-4-6-17(23)25(34-35)26-31-15(2)10-24(33-26)32-22-8-9-30-13-18(22)27(36)37;/h4-13H,3,14H2,1-2H3,(H,36,37)(H,30,31,32,33);/q;+1/p-1
InChIKeySMORWBPIVMSTOZ-UHFFFAOYSA-M
XLogP1.03
TPSA117.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 118962701
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine
CID 118962636
2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962683
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
CID 118962725
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine
CID 118962567
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyrimidin-4-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-amine
CID 118962734
4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid
CID 118972162
4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid
CID 118960968
ethyl 4-[[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 71612141
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388
N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
CID 137254613
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158548817

Frequently Asked Questions

What is the IUPAC name of lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 118962597) is lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOc1cc(F)c(Cn2nc(-c3nc(C)cc(Nc4ccncc4C(=O)[O-])n3)c3ccccc32)c(F)c1.[Li+].
What is the InChIKey of lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is SMORWBPIVMSTOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22F2N6O3.Li/c1-3-38-16-11-20(28)19(21(29)12-16)14-35-23-7-5-4-6-17(23)25(34-35)26-31-15(2)10-24(33-26)32-22-8-9-30-13-18(22)27(36)37;/h4-13H,3,14H2,1-2H3,(H,36,37)(H,30,31,32,33);/q;+1/p-1.
What are the key properties of lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 522.44 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118962597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).