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

C26H27BrFN5O4 — CID 126618383

IUPAC(2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(OC3CCCC3)cc12
InChIInChI=1S/C26H27BrFN5O4/c1-15(34)25-19-12-18(37-17-5-2-3-6-17)9-10-20(19)33(31-25)14-24(35)32-13-16(28)11-21(32)26(36)30-23-8-4-7-22(27)29-23/h4,7-10,12,16-17,21H,2-3,5-6,11,13-14H2,1H3,(H,29,30,36)/t16-,21+/m1/s1
InChIKeySGRUUFVDYTYBOE-IERDGZPVSA-N
MW572.44 g/mol
LogP4.30
Rot. Bonds7

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

(2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618383) has the molecular formula C26H27BrFN5O4 and a molecular weight of 572.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126618383
Molecular FormulaC26H27BrFN5O4
Molecular Weight572.44 g/mol
Exact Mass571.12
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(OC3CCCC3)cc12
InChIInChI=1S/C26H27BrFN5O4/c1-15(34)25-19-12-18(37-17-5-2-3-6-17)9-10-20(19)33(31-25)14-24(35)32-13-16(28)11-21(32)26(36)30-23-8-4-7-22(27)29-23/h4,7-10,12,16-17,21H,2-3,5-6,11,13-14H2,1H3,(H,29,30,36)/t16-,21+/m1/s1
InChIKeySGRUUFVDYTYBOE-IERDGZPVSA-N
XLogP4.30
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126618383) is (2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(OC3CCCC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SGRUUFVDYTYBOE-IERDGZPVSA-N. The full InChI is InChI=1S/C26H27BrFN5O4/c1-15(34)25-19-12-18(37-17-5-2-3-6-17)9-10-20(19)33(31-25)14-24(35)32-13-16(28)11-21(32)26(36)30-23-8-4-7-22(27)29-23/h4,7-10,12,16-17,21H,2-3,5-6,11,13-14H2,1H3,(H,29,30,36)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 572.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-5-cyclopentyloxyindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).