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

C30H24F2N4O3 — CID 135339623

IUPAC5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoro-1-methylindole-3-carboxylic acid
SMILESCn1cc(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/C30H24F2N4O3/c1-35-14-23(30(38)39)22-11-21(25(32)12-28(22)35)19-6-4-16(29(37)36-18-5-7-27(36)26(34)10-18)8-20(19)15-2-3-17(13-33)24(31)9-15/h2-4,6,8-9,11-12,14,18,26-27H,5,7,10,34H2,1H3,(H,38,39)/t18-,26+,27+/m1/s1
InChIKeyLDHJYSAPNJSTPC-SOLYNIJKSA-N
MW526.54 g/mol
LogP5.06
Rot. Bonds4

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-methylindole-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-methylindole-3-carboxylic acid (PubChem CID 135339623) has the molecular formula C30H24F2N4O3 and a molecular weight of 526.54 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-methylindole-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-methylindole-3-carboxylic acid
PubChem CID135339623
Molecular FormulaC30H24F2N4O3
Molecular Weight526.54 g/mol
Exact Mass526.18
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-methylindole-3-carboxylic acid
SMILESCn1cc(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/C30H24F2N4O3/c1-35-14-23(30(38)39)22-11-21(25(32)12-28(22)35)19-6-4-16(29(37)36-18-5-7-27(36)26(34)10-18)8-20(19)15-2-3-17(13-33)24(31)9-15/h2-4,6,8-9,11-12,14,18,26-27H,5,7,10,34H2,1H3,(H,38,39)/t18-,26+,27+/m1/s1
InChIKeyLDHJYSAPNJSTPC-SOLYNIJKSA-N
XLogP5.06
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylindole-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-methylindole-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-methylindole-3-carboxylic acid (CID 135339623) 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-methylindole-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-methylindole-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-methylindole-3-carboxylic acid is 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-methylindole-3-carboxylic acid?
The InChIKey is LDHJYSAPNJSTPC-SOLYNIJKSA-N. The full InChI is InChI=1S/C30H24F2N4O3/c1-35-14-23(30(38)39)22-11-21(25(32)12-28(22)35)19-6-4-16(29(37)36-18-5-7-27(36)26(34)10-18)8-20(19)15-2-3-17(13-33)24(31)9-15/h2-4,6,8-9,11-12,14,18,26-27H,5,7,10,34H2,1H3,(H,38,39)/t18-,26+,27+/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-methylindole-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-methylindole-3-carboxylic acid has a molecular weight of 526.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylindole-3-carboxylic acid is sourced from PubChem (CID 135339623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).