ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen

C26H31F2N5O4 — CID 171098214

IUPACethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen
SMILESCC.COC(=O)c1cnc(O[C@@H]2CC3CNc4nnc(-c5cccc(F)c5OC)cc4N3C2)c(F)c1C.[H][H]
InChIInChI=1S/C24H23F2N5O4.C2H6.H2/c1-12-16(24(32)34-3)10-28-23(20(12)26)35-14-7-13-9-27-22-19(31(13)11-14)8-18(29-30-22)15-5-4-6-17(25)21(15)33-2;1-2;/h4-6,8,10,13-14H,7,9,11H2,1-3H3,(H,27,30);1-2H3;1H/t13?,14-;;/m1../s1
InChIKeyIZMZYRYUFBBDAV-RNPIIYMOSA-N
MW515.56 g/mol
LogP4.64
Rot. Bonds5

About ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen

ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen (PubChem CID 171098214) has the molecular formula C26H31F2N5O4 and a molecular weight of 515.56 g/mol. Its IUPAC name is ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen
PubChem CID171098214
Molecular FormulaC26H31F2N5O4
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Nameethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen
SMILESCC.COC(=O)c1cnc(O[C@@H]2CC3CNc4nnc(-c5cccc(F)c5OC)cc4N3C2)c(F)c1C.[H][H]
InChIInChI=1S/C24H23F2N5O4.C2H6.H2/c1-12-16(24(32)34-3)10-28-23(20(12)26)35-14-7-13-9-27-22-19(31(13)11-14)8-18(29-30-22)15-5-4-6-17(25)21(15)33-2;1-2;/h4-6,8,10,13-14H,7,9,11H2,1-3H3,(H,27,30);1-2H3;1H/t13?,14-;;/m1../s1
InChIKeyIZMZYRYUFBBDAV-RNPIIYMOSA-N
XLogP4.64
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen 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 ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen?
The IUPAC name of ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen (CID 171098214) is ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen.
What is the SMILES notation for ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen?
The canonical SMILES for ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen is CC.COC(=O)c1cnc(O[C@@H]2CC3CNc4nnc(-c5cccc(F)c5OC)cc4N3C2)c(F)c1C.[H][H].
What is the InChIKey of ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen?
The InChIKey is IZMZYRYUFBBDAV-RNPIIYMOSA-N. The full InChI is InChI=1S/C24H23F2N5O4.C2H6.H2/c1-12-16(24(32)34-3)10-28-23(20(12)26)35-14-7-13-9-27-22-19(31(13)11-14)8-18(29-30-22)15-5-4-6-17(25)21(15)33-2;1-2;/h4-6,8,10,13-14H,7,9,11H2,1-3H3,(H,27,30);1-2H3;1H/t13?,14-;;/m1../s1.
What are the key properties of ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen?
ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen has a molecular weight of 515.56 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-fluoro-6-[[(4R)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylate;molecular hydrogen is sourced from PubChem (CID 171098214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).