1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

C26H24BrFN8O3 — CID 126643008

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
SMILESCNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H24BrFN8O3/c1-14-30-10-16(11-31-14)15-6-7-19-18(8-15)24(26(39)29-2)34-36(19)13-23(37)35-12-17(28)9-20(35)25(38)33-22-5-3-4-21(27)32-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,29,39)(H,32,33,38)/t17-,20+/m1/s1
InChIKeyOPVIUMBDCCYXNF-XLIONFOSSA-N
MW595.43 g/mol
LogP2.90
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 126643008) has the molecular formula C26H24BrFN8O3 and a molecular weight of 595.43 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
PubChem CID126643008
Molecular FormulaC26H24BrFN8O3
Molecular Weight595.43 g/mol
Exact Mass594.11
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
SMILESCNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H24BrFN8O3/c1-14-30-10-16(11-31-14)15-6-7-19-18(8-15)24(26(39)29-2)34-36(19)13-23(37)35-12-17(28)9-20(35)25(38)33-22-5-3-4-21(27)32-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,29,39)(H,32,33,38)/t17-,20+/m1/s1
InChIKeyOPVIUMBDCCYXNF-XLIONFOSSA-N
XLogP2.90
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (CID 126643008) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is CNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The InChIKey is OPVIUMBDCCYXNF-XLIONFOSSA-N. The full InChI is InChI=1S/C26H24BrFN8O3/c1-14-30-10-16(11-31-14)15-6-7-19-18(8-15)24(26(39)29-2)34-36(19)13-23(37)35-12-17(28)9-20(35)25(38)33-22-5-3-4-21(27)32-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,29,39)(H,32,33,38)/t17-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 595.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-methyl-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 126643008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).