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

C27H25BrFN7O3 — CID 126623043

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C)c(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25BrFN7O3/c1-14-4-7-23(32-26(14)28)33-27(39)22-9-19(29)12-35(22)24(38)13-36-21-6-5-17(18-10-30-16(3)31-11-18)8-20(21)25(34-36)15(2)37/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,32,33,39)/t19-,22+/m1/s1
InChIKeyPTCNXCBJJDSWAD-KNQAVFIVSA-N
MW594.45 g/mol
LogP4.05
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623043) has the molecular formula C27H25BrFN7O3 and a molecular weight of 594.45 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623043
Molecular FormulaC27H25BrFN7O3
Molecular Weight594.45 g/mol
Exact Mass593.12
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C)c(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25BrFN7O3/c1-14-4-7-23(32-26(14)28)33-27(39)22-9-19(29)12-35(22)24(38)13-36-21-6-5-17(18-10-30-16(3)31-11-18)8-20(21)25(34-36)15(2)37/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,32,33,39)/t19-,22+/m1/s1
InChIKeyPTCNXCBJJDSWAD-KNQAVFIVSA-N
XLogP4.05
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
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 (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623043) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C)c(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PTCNXCBJJDSWAD-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H25BrFN7O3/c1-14-4-7-23(32-26(14)28)33-27(39)22-9-19(29)12-35(22)24(38)13-36-21-6-5-17(18-10-30-16(3)31-11-18)8-20(21)25(34-36)15(2)37/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,32,33,39)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 594.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).