5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid

C33H30F2N4O4 — CID 135339606

IUPAC5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid
SMILESCC(C)(O)Cn1cc(C(=O)O)c2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C33H30F2N4O4/c1-33(2,43)16-38-15-25(32(41)42)24-12-23(27(35)13-30(24)38)21-7-5-18(31(40)39-20-6-8-29(39)28(37)11-20)9-22(21)17-3-4-19(14-36)26(34)10-17/h3-5,7,9-10,12-13,15,20,28-29,43H,6,8,11,16,37H2,1-2H3,(H,41,42)/t20-,28+,29+/m1/s1
InChIKeyPLHQATATXSVYNG-YMUMJAELSA-N
MW584.62 g/mol
LogP5.30
Rot. Bonds6

About 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid

5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid (PubChem CID 135339606) has the molecular formula C33H30F2N4O4 and a molecular weight of 584.62 g/mol. Its IUPAC name is 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid
PubChem CID135339606
Molecular FormulaC33H30F2N4O4
Molecular Weight584.62 g/mol
Exact Mass584.22
IUPAC Name5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid
SMILESCC(C)(O)Cn1cc(C(=O)O)c2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C33H30F2N4O4/c1-33(2,43)16-38-15-25(32(41)42)24-12-23(27(35)13-30(24)38)21-7-5-18(31(40)39-20-6-8-29(39)28(37)11-20)9-22(21)17-3-4-19(14-36)26(34)10-17/h3-5,7,9-10,12-13,15,20,28-29,43H,6,8,11,16,37H2,1-2H3,(H,41,42)/t20-,28+,29+/m1/s1
InChIKeyPLHQATATXSVYNG-YMUMJAELSA-N
XLogP5.30
TPSA132.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid?
The IUPAC name of 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid (CID 135339606) is 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid is CC(C)(O)Cn1cc(C(=O)O)c2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid?
The InChIKey is PLHQATATXSVYNG-YMUMJAELSA-N. The full InChI is InChI=1S/C33H30F2N4O4/c1-33(2,43)16-38-15-25(32(41)42)24-12-23(27(35)13-30(24)38)21-7-5-18(31(40)39-20-6-8-29(39)28(37)11-20)9-22(21)17-3-4-19(14-36)26(34)10-17/h3-5,7,9-10,12-13,15,20,28-29,43H,6,8,11,16,37H2,1-2H3,(H,41,42)/t20-,28+,29+/m1/s1.
What are the key properties of 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid?
5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid has a molecular weight of 584.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-(2-hydroxy-2-methylpropyl)indole-3-carboxylic acid is sourced from PubChem (CID 135339606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).