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

C27H25BrFN7O4 — CID 126623326

IUPAC(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C[C@@H]1F
InChIInChI=1S/C27H25BrFN7O4/c1-14(37)24-18-9-16(17-10-30-15(2)31-11-17)7-8-20(18)36(34-24)13-23(38)35-12-19(29)26(40-3)25(35)27(39)33-22-6-4-5-21(28)32-22/h4-11,19,25-26H,12-13H2,1-3H3,(H,32,33,39)/t19-,25-,26+/m0/s1
InChIKeySTOJYCIOVRVIIP-RRWZXMNXSA-N
MW610.44 g/mol
LogP3.36
Rot. Bonds7

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

(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide (PubChem CID 126623326) has the molecular formula C27H25BrFN7O4 and a molecular weight of 610.44 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
PubChem CID126623326
Molecular FormulaC27H25BrFN7O4
Molecular Weight610.44 g/mol
Exact Mass609.11
IUPAC Name(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C[C@@H]1F
InChIInChI=1S/C27H25BrFN7O4/c1-14(37)24-18-9-16(17-10-30-15(2)31-11-17)7-8-20(18)36(34-24)13-23(38)35-12-19(29)26(40-3)25(35)27(39)33-22-6-4-5-21(28)32-22/h4-11,19,25-26H,12-13H2,1-3H3,(H,32,33,39)/t19-,25-,26+/m0/s1
InChIKeySTOJYCIOVRVIIP-RRWZXMNXSA-N
XLogP3.36
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.44
LogP ≤ 53.36
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 (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide (CID 126623326) is (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide is CO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is STOJYCIOVRVIIP-RRWZXMNXSA-N. The full InChI is InChI=1S/C27H25BrFN7O4/c1-14(37)24-18-9-16(17-10-30-15(2)31-11-17)7-8-20(18)36(34-24)13-23(38)35-12-19(29)26(40-3)25(35)27(39)33-22-6-4-5-21(28)32-22/h4-11,19,25-26H,12-13H2,1-3H3,(H,32,33,39)/t19-,25-,26+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 610.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 126623326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).