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

C27H24BrFN10O3 — CID 126623249

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@@](F)(CN=[N+]=[N-])C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H24BrFN10O3/c1-15(40)25-19-8-17(18-10-31-16(2)32-11-18)6-7-20(19)39(36-25)12-24(41)38-14-27(29,13-33-37-30)9-21(38)26(42)35-23-5-3-4-22(28)34-23/h3-8,10-11,21H,9,12-14H2,1-2H3,(H,34,35,42)/t21-,27-/m0/s1
InChIKeyXVRDVVNQOYVQDH-IDISGSTGSA-N
MW635.46 g/mol
LogP4.42
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623249) has the molecular formula C27H24BrFN10O3 and a molecular weight of 635.46 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(azidomethyl)-N-(6-bromo-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]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623249
Molecular FormulaC27H24BrFN10O3
Molecular Weight635.46 g/mol
Exact Mass634.12
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@@](F)(CN=[N+]=[N-])C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H24BrFN10O3/c1-15(40)25-19-8-17(18-10-31-16(2)32-11-18)6-7-20(19)39(36-25)12-24(41)38-14-27(29,13-33-37-30)9-21(38)26(42)35-23-5-3-4-22(28)34-23/h3-8,10-11,21H,9,12-14H2,1-2H3,(H,34,35,42)/t21-,27-/m0/s1
InChIKeyXVRDVVNQOYVQDH-IDISGSTGSA-N
XLogP4.42
TPSA171.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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]-4-(azidomethyl)-N-(6-bromo-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]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623249) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(azidomethyl)-N-(6-bromo-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]-4-(azidomethyl)-N-(6-bromo-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]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@@](F)(CN=[N+]=[N-])C[C@H]2C(=O)Nc2cccc(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]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is XVRDVVNQOYVQDH-IDISGSTGSA-N. The full InChI is InChI=1S/C27H24BrFN10O3/c1-15(40)25-19-8-17(18-10-31-16(2)32-11-18)6-7-20(19)39(36-25)12-24(41)38-14-27(29,13-33-37-30)9-21(38)26(42)35-23-5-3-4-22(28)34-23/h3-8,10-11,21H,9,12-14H2,1-2H3,(H,34,35,42)/t21-,27-/m0/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 635.46 g/mol, XLogP of 4.42, 8 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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).