methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate

C28H26FN7O5 — CID 126643279

IUPACmethyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C28H26FN7O5/c1-15(37)26-20-9-17(18-11-30-16(2)31-12-18)7-8-22(20)36(34-26)14-25(38)35-13-19(29)10-23(35)27(39)33-24-6-4-5-21(32-24)28(40)41-3/h4-9,11-12,19,23H,10,13-14H2,1-3H3,(H,32,33,39)/t19-,23+/m1/s1
InChIKeyBCBJDWFAUYWEQQ-XXBNENTESA-N
MW559.56 g/mol
LogP2.76
Rot. Bonds7

About methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate

methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 126643279) has the molecular formula C28H26FN7O5 and a molecular weight of 559.56 g/mol. Its IUPAC name is methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate
PubChem CID126643279
Molecular FormulaC28H26FN7O5
Molecular Weight559.56 g/mol
Exact Mass559.20
IUPAC Namemethyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C28H26FN7O5/c1-15(37)26-20-9-17(18-11-30-16(2)31-12-18)7-8-22(20)36(34-26)14-25(38)35-13-19(29)10-23(35)27(39)33-24-6-4-5-21(32-24)28(40)41-3/h4-9,11-12,19,23H,10,13-14H2,1-3H3,(H,32,33,39)/t19-,23+/m1/s1
InChIKeyBCBJDWFAUYWEQQ-XXBNENTESA-N
XLogP2.76
TPSA149.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate 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 methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate (CID 126643279) is methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.
What is the InChIKey of methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is BCBJDWFAUYWEQQ-XXBNENTESA-N. The full InChI is InChI=1S/C28H26FN7O5/c1-15(37)26-20-9-17(18-11-30-16(2)31-12-18)7-8-22(20)36(34-26)14-25(38)35-13-19(29)10-23(35)27(39)33-24-6-4-5-21(32-24)28(40)41-3/h4-9,11-12,19,23H,10,13-14H2,1-3H3,(H,32,33,39)/t19-,23+/m1/s1.
What are the key properties of methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate?
methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 559.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 126643279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).