4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile

C30H26F2N4O — CID 135339395

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ccc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C30H26F2N4O/c1-35-9-8-18-10-26(28(32)15-29(18)35)24-7-4-19(11-25(24)17-2-3-20(16-33)27(31)12-17)30(37)36-22-5-6-23(36)14-21(34)13-22/h2-4,7-12,15,21-23H,5-6,13-14,34H2,1H3
InChIKeyNKLBCOQIDSFPKT-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.76
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339395) has the molecular formula C30H26F2N4O and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339395
Molecular FormulaC30H26F2N4O
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ccc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C30H26F2N4O/c1-35-9-8-18-10-26(28(32)15-29(18)35)24-7-4-19(11-25(24)17-2-3-20(16-33)27(31)12-17)30(37)36-22-5-6-23(36)14-21(34)13-22/h2-4,7-12,15,21-23H,5-6,13-14,34H2,1H3
InChIKeyNKLBCOQIDSFPKT-UHFFFAOYSA-N
XLogP5.76
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339395) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1ccc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is NKLBCOQIDSFPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O/c1-35-9-8-18-10-26(28(32)15-29(18)35)24-7-4-19(11-25(24)17-2-3-20(16-33)27(31)12-17)30(37)36-22-5-6-23(36)14-21(34)13-22/h2-4,7-12,15,21-23H,5-6,13-14,34H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 496.56 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).