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

C28H25ClFN7O5 — CID 126623191

IUPACmethyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)c1
InChIInChI=1S/C28H25ClFN7O5/c1-14(38)26-20-6-16(18-10-31-15(2)32-11-18)4-5-21(20)37(35-26)13-25(39)36-12-19(30)9-22(36)27(40)34-24-8-17(28(41)42-3)7-23(29)33-24/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,33,34,40)/t19-,22+/m1/s1
InChIKeyMKNHVWHCRBPRRB-KNQAVFIVSA-N
MW594.00 g/mol
LogP3.42
Rot. Bonds7

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

methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate (PubChem CID 126623191) has the molecular formula C28H25ClFN7O5 and a molecular weight of 594.00 g/mol. Its IUPAC name is methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate
PubChem CID126623191
Molecular FormulaC28H25ClFN7O5
Molecular Weight594.00 g/mol
Exact Mass593.16
IUPAC Namemethyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)c1
InChIInChI=1S/C28H25ClFN7O5/c1-14(38)26-20-6-16(18-10-31-15(2)32-11-18)4-5-21(20)37(35-26)13-25(39)36-12-19(30)9-22(36)27(40)34-24-8-17(28(41)42-3)7-23(29)33-24/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,33,34,40)/t19-,22+/m1/s1
InChIKeyMKNHVWHCRBPRRB-KNQAVFIVSA-N
XLogP3.42
TPSA149.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.00
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate?
The IUPAC name of methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate (CID 126623191) is methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate is COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)c1.
What is the InChIKey of methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate?
The InChIKey is MKNHVWHCRBPRRB-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H25ClFN7O5/c1-14(38)26-20-6-16(18-10-31-15(2)32-11-18)4-5-21(20)37(35-26)13-25(39)36-12-19(30)9-22(36)27(40)34-24-8-17(28(41)42-3)7-23(29)33-24/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,33,34,40)/t19-,22+/m1/s1.
What are the key properties of methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate?
methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate has a molecular weight of 594.00 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-chloropyridine-4-carboxylate is sourced from PubChem (CID 126623191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).