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

C26H23BrFN7O4 — CID 126622983

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C26H23BrFN7O4/c1-14(36)24-18-8-15(16-10-29-26(39-2)30-11-16)6-7-19(18)35(33-24)13-23(37)34-12-17(28)9-20(34)25(38)32-22-5-3-4-21(27)31-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,31,32,38)/t17-,20+/m1/s1
InChIKeyKNTISZBRSSRMIE-XLIONFOSSA-N
MW596.42 g/mol
LogP3.44
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622983) has the molecular formula C26H23BrFN7O4 and a molecular weight of 596.42 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622983
Molecular FormulaC26H23BrFN7O4
Molecular Weight596.42 g/mol
Exact Mass595.10
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C26H23BrFN7O4/c1-14(36)24-18-8-15(16-10-29-26(39-2)30-11-16)6-7-19(18)35(33-24)13-23(37)34-12-17(28)9-20(34)25(38)32-22-5-3-4-21(27)31-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,31,32,38)/t17-,20+/m1/s1
InChIKeyKNTISZBRSSRMIE-XLIONFOSSA-N
XLogP3.44
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126622983) is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is KNTISZBRSSRMIE-XLIONFOSSA-N. The full InChI is InChI=1S/C26H23BrFN7O4/c1-14(36)24-18-8-15(16-10-29-26(39-2)30-11-16)6-7-19(18)35(33-24)13-23(37)34-12-17(28)9-20(34)25(38)32-22-5-3-4-21(27)31-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,31,32,38)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 596.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).