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

C27H22BrF4N7O3 — CID 126623524

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C(F)(F)F)cc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H22BrF4N7O3/c1-13(40)25-19-5-15(16-9-33-14(2)34-10-16)3-4-20(19)39(37-25)12-24(41)38-11-18(29)8-21(38)26(42)36-23-7-17(27(30,31)32)6-22(28)35-23/h3-7,9-10,18,21H,8,11-12H2,1-2H3,(H,35,36,42)/t18-,21+/m1/s1
InChIKeyVMTVDPXCDJACQD-NQIIRXRSSA-N
MW648.42 g/mol
LogP4.76
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623524) has the molecular formula C27H22BrF4N7O3 and a molecular weight of 648.42 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(trifluoromethyl)-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-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623524
Molecular FormulaC27H22BrF4N7O3
Molecular Weight648.42 g/mol
Exact Mass647.09
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C(F)(F)F)cc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H22BrF4N7O3/c1-13(40)25-19-5-15(16-9-33-14(2)34-10-16)3-4-20(19)39(37-25)12-24(41)38-11-18(29)8-21(38)26(42)36-23-7-17(27(30,31)32)6-22(28)35-23/h3-7,9-10,18,21H,8,11-12H2,1-2H3,(H,35,36,42)/t18-,21+/m1/s1
InChIKeyVMTVDPXCDJACQD-NQIIRXRSSA-N
XLogP4.76
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.42
LogP ≤ 54.76
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-4-(trifluoromethyl)-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-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (CID 126623524) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(trifluoromethyl)-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-4-(trifluoromethyl)-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-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C(F)(F)F)cc(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-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VMTVDPXCDJACQD-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H22BrF4N7O3/c1-13(40)25-19-5-15(16-9-33-14(2)34-10-16)3-4-20(19)39(37-25)12-24(41)38-11-18(29)8-21(38)26(42)36-23-7-17(27(30,31)32)6-22(28)35-23/h3-7,9-10,18,21H,8,11-12H2,1-2H3,(H,35,36,42)/t18-,21+/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-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 648.42 g/mol, XLogP of 4.76, 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-4-(trifluoromethyl)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).