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

C28H26BrFN8O4 — CID 126623175

IUPAC(2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)N[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/C28H26BrFN8O4/c1-14(39)25-19-9-17(18-10-31-15(2)32-11-18)7-8-21(19)38(36-25)13-24(41)37-12-20(30)26(33-16(3)40)27(37)28(42)35-23-6-4-5-22(29)34-23/h4-11,20,26-27H,12-13H2,1-3H3,(H,33,40)(H,34,35,42)/t20-,26+,27-/m0/s1
InChIKeyQRANZELULCVTBU-BAURHKQJSA-N
MW637.47 g/mol
LogP2.85
Rot. Bonds7

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

(2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623175) has the molecular formula C28H26BrFN8O4 and a molecular weight of 637.47 g/mol. Its IUPAC name is (2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623175
Molecular FormulaC28H26BrFN8O4
Molecular Weight637.47 g/mol
Exact Mass636.12
IUPAC Name(2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)N[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/C28H26BrFN8O4/c1-14(39)25-19-9-17(18-10-31-15(2)32-11-18)7-8-21(19)38(36-25)13-24(41)37-12-20(30)26(33-16(3)40)27(37)28(42)35-23-6-4-5-22(29)34-23/h4-11,20,26-27H,12-13H2,1-3H3,(H,33,40)(H,34,35,42)/t20-,26+,27-/m0/s1
InChIKeyQRANZELULCVTBU-BAURHKQJSA-N
XLogP2.85
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
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)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623175) is (2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)N[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)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is QRANZELULCVTBU-BAURHKQJSA-N. The full InChI is InChI=1S/C28H26BrFN8O4/c1-14(39)25-19-9-17(18-10-31-15(2)32-11-18)7-8-21(19)38(36-25)13-24(41)37-12-20(30)26(33-16(3)40)27(37)28(42)35-23-6-4-5-22(29)34-23/h4-11,20,26-27H,12-13H2,1-3H3,(H,33,40)(H,34,35,42)/t20-,26+,27-/m0/s1.
What are the key properties of (2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 637.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-acetamido-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).