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

C29H28BrFN8O4 — CID 126623428

IUPAC3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(C(=O)N(C)C)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H28BrFN8O4/c1-15(40)27-21-9-19(17-11-32-16(2)33-12-17)20(29(43)37(3)4)10-22(21)39(36-27)14-26(41)38-13-18(31)8-23(38)28(42)35-25-7-5-6-24(30)34-25/h5-7,9-12,18,23H,8,13-14H2,1-4H3,(H,34,35,42)/t18-,23+/m1/s1
InChIKeyDWNZCKJEWMHTPF-JPYJTQIMSA-N
MW651.50 g/mol
LogP3.44
Rot. Bonds7

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

3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide (PubChem CID 126623428) has the molecular formula C29H28BrFN8O4 and a molecular weight of 651.50 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide
PubChem CID126623428
Molecular FormulaC29H28BrFN8O4
Molecular Weight651.50 g/mol
Exact Mass650.14
IUPAC Name3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(C(=O)N(C)C)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H28BrFN8O4/c1-15(40)27-21-9-19(17-11-32-16(2)33-12-17)20(29(43)37(3)4)10-22(21)39(36-27)14-26(41)38-13-18(31)8-23(38)28(42)35-25-7-5-6-24(30)34-25/h5-7,9-12,18,23H,8,13-14H2,1-4H3,(H,34,35,42)/t18-,23+/m1/s1
InChIKeyDWNZCKJEWMHTPF-JPYJTQIMSA-N
XLogP3.44
TPSA143.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.50
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 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide (CID 126623428) is 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(C(=O)N(C)C)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide?
The InChIKey is DWNZCKJEWMHTPF-JPYJTQIMSA-N. The full InChI is InChI=1S/C29H28BrFN8O4/c1-15(40)27-21-9-19(17-11-32-16(2)33-12-17)20(29(43)37(3)4)10-22(21)39(36-27)14-26(41)38-13-18(31)8-23(38)28(42)35-25-7-5-6-24(30)34-25/h5-7,9-12,18,23H,8,13-14H2,1-4H3,(H,34,35,42)/t18-,23+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide?
3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide has a molecular weight of 651.50 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 3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)indazole-6-carboxamide is sourced from PubChem (CID 126623428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).