2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide

C31H27F2N5O2 — CID 135339617

IUPAC2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide
SMILESCn1cc(CC(N)=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/C31H27F2N5O2/c1-37-15-19(10-30(36)39)23-12-24(26(33)13-29(23)37)21-6-4-17(31(40)38-20-5-7-28(38)27(35)11-20)8-22(21)16-2-3-18(14-34)25(32)9-16/h2-4,6,8-9,12-13,15,20,27-28H,5,7,10-11,35H2,1H3,(H2,36,39)/t20-,27+,28+/m1/s1
InChIKeyWAHLJFJGIIGFJW-ANFLZCCJSA-N
MW539.59 g/mol
LogP4.39
Rot. Bonds5

About 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide

2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide (PubChem CID 135339617) has the molecular formula C31H27F2N5O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide
PubChem CID135339617
Molecular FormulaC31H27F2N5O2
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide
SMILESCn1cc(CC(N)=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/C31H27F2N5O2/c1-37-15-19(10-30(36)39)23-12-24(26(33)13-29(23)37)21-6-4-17(31(40)38-20-5-7-28(38)27(35)11-20)8-22(21)16-2-3-18(14-34)25(32)9-16/h2-4,6,8-9,12-13,15,20,27-28H,5,7,10-11,35H2,1H3,(H2,36,39)/t20-,27+,28+/m1/s1
InChIKeyWAHLJFJGIIGFJW-ANFLZCCJSA-N
XLogP4.39
TPSA118.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide?
The IUPAC name of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide (CID 135339617) is 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide is Cn1cc(CC(N)=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 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide?
The InChIKey is WAHLJFJGIIGFJW-ANFLZCCJSA-N. The full InChI is InChI=1S/C31H27F2N5O2/c1-37-15-19(10-30(36)39)23-12-24(26(33)13-29(23)37)21-6-4-17(31(40)38-20-5-7-28(38)27(35)11-20)8-22(21)16-2-3-18(14-34)25(32)9-16/h2-4,6,8-9,12-13,15,20,27-28H,5,7,10-11,35H2,1H3,(H2,36,39)/t20-,27+,28+/m1/s1.
What are the key properties of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide?
2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide has a molecular weight of 539.59 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindol-3-yl]acetamide is sourced from PubChem (CID 135339617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).