(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C27H25BrFN7O5 — CID 126618429

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(Oc4ncc(C)cn4)ccc32)c1
InChIInChI=1S/C27H25BrFN7O5/c1-14-10-30-27(31-11-14)41-17-4-5-20-19(7-17)25(15(2)37)34-36(20)13-24(38)35-12-16(29)6-21(35)26(39)33-23-9-18(40-3)8-22(28)32-23/h4-5,7-11,16,21H,6,12-13H2,1-3H3,(H,32,33,39)/t16-,21+/m1/s1
InChIKeyJXDRMMGJWZICQZ-IERDGZPVSA-N
MW626.44 g/mol
LogP3.87
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618429) has the molecular formula C27H25BrFN7O5 and a molecular weight of 626.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126618429
Molecular FormulaC27H25BrFN7O5
Molecular Weight626.44 g/mol
Exact Mass625.11
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(Oc4ncc(C)cn4)ccc32)c1
InChIInChI=1S/C27H25BrFN7O5/c1-14-10-30-27(31-11-14)41-17-4-5-20-19(7-17)25(15(2)37)34-36(20)13-24(38)35-12-16(29)6-21(35)26(39)33-23-9-18(40-3)8-22(28)32-23/h4-5,7-11,16,21H,6,12-13H2,1-3H3,(H,32,33,39)/t16-,21+/m1/s1
InChIKeyJXDRMMGJWZICQZ-IERDGZPVSA-N
XLogP3.87
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126618429) is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is COc1cc(Br)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(Oc4ncc(C)cn4)ccc32)c1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JXDRMMGJWZICQZ-IERDGZPVSA-N. The full InChI is InChI=1S/C27H25BrFN7O5/c1-14-10-30-27(31-11-14)41-17-4-5-20-19(7-17)25(15(2)37)34-36(20)13-24(38)35-12-16(29)6-21(35)26(39)33-23-9-18(40-3)8-22(28)32-23/h4-5,7-11,16,21H,6,12-13H2,1-3H3,(H,32,33,39)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 626.44 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).