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

C27H23BrF2N6O3 — CID 118322549

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-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(Nc3cncc(F)c3)cc12
InChIInChI=1S/C27H23BrF2N6O3/c1-15(37)21-13-35(22-6-5-18(9-20(21)22)32-19-7-16(29)10-31-11-19)14-26(38)36-12-17(30)8-23(36)27(39)34-25-4-2-3-24(28)33-25/h2-7,9-11,13,17,23,32H,8,12,14H2,1H3,(H,33,34,39)/t17-,23+/m1/s1
InChIKeyAFQUAFCJWNUTTL-HXOBKFHXSA-N
MW597.42 g/mol
LogP4.86
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322549) has the molecular formula C27H23BrF2N6O3 and a molecular weight of 597.42 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322549
Molecular FormulaC27H23BrF2N6O3
Molecular Weight597.42 g/mol
Exact Mass596.10
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-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(Nc3cncc(F)c3)cc12
InChIInChI=1S/C27H23BrF2N6O3/c1-15(37)21-13-35(22-6-5-18(9-20(21)22)32-19-7-16(29)10-31-11-19)14-26(38)36-12-17(30)8-23(36)27(39)34-25-4-2-3-24(28)33-25/h2-7,9-11,13,17,23,32H,8,12,14H2,1H3,(H,33,34,39)/t17-,23+/m1/s1
InChIKeyAFQUAFCJWNUTTL-HXOBKFHXSA-N
XLogP4.86
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118322549) is (2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-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-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-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(Nc3cncc(F)c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AFQUAFCJWNUTTL-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H23BrF2N6O3/c1-15(37)21-13-35(22-6-5-18(9-20(21)22)32-19-7-16(29)10-31-11-19)14-26(38)36-12-17(30)8-23(36)27(39)34-25-4-2-3-24(28)33-25/h2-7,9-11,13,17,23,32H,8,12,14H2,1H3,(H,33,34,39)/t17-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 597.42 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).