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

C26H22BrFN6O4 — CID 118324883

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(Oc3ncccn3)cc12
InChIInChI=1S/C26H22BrFN6O4/c1-15(35)19-13-33(20-7-6-17(11-18(19)20)38-26-29-8-3-9-30-26)14-24(36)34-12-16(28)10-21(34)25(37)32-23-5-2-4-22(27)31-23/h2-9,11,13,16,21H,10,12,14H2,1H3,(H,31,32,37)/t16-,21+/m1/s1
InChIKeyLDRBCRCKMMPJNJ-IERDGZPVSA-N
MW581.40 g/mol
LogP4.16
Rot. Bonds7

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

(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118324883) has the molecular formula C26H22BrFN6O4 and a molecular weight of 581.40 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118324883
Molecular FormulaC26H22BrFN6O4
Molecular Weight581.40 g/mol
Exact Mass580.09
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(Oc3ncccn3)cc12
InChIInChI=1S/C26H22BrFN6O4/c1-15(35)19-13-33(20-7-6-17(11-18(19)20)38-26-29-8-3-9-30-26)14-24(36)34-12-16(28)10-21(34)25(37)32-23-5-2-4-22(27)31-23/h2-9,11,13,16,21H,10,12,14H2,1H3,(H,31,32,37)/t16-,21+/m1/s1
InChIKeyLDRBCRCKMMPJNJ-IERDGZPVSA-N
XLogP4.16
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

CID 10004326
CID 10004326
CID 3641078
CID 3641078
CID 68283995
CID 68283995
CID 90683642
CID 90683642
CID 90683670
CID 90683670
CID 90683681
CID 90683681
CID 90683699
CID 90683699
CID 90683811
CID 90683811
CID 90683907
CID 90683907
CID 118322648
CID 118322648
CID 118323718
CID 118323718
CID 118324767
CID 118324767

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118324883) is (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-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-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(Oc3ncccn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LDRBCRCKMMPJNJ-IERDGZPVSA-N. The full InChI is InChI=1S/C26H22BrFN6O4/c1-15(35)19-13-33(20-7-6-17(11-18(19)20)38-26-29-8-3-9-30-26)14-24(36)34-12-16(28)10-21(34)25(37)32-23-5-2-4-22(27)31-23/h2-9,11,13,16,21H,10,12,14H2,1H3,(H,31,32,37)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 581.40 g/mol, XLogP of 4.16, 7 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-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118324883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).