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

C29H25F2N5O — CID 155883760

IUPAC4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3ccc(C(=O)N4C5CCCC4(N)CC5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H25F2N5O/c1-35-27-14-26(31)24(12-20(27)16-34-35)22-7-6-18(11-23(22)17-4-5-19(15-32)25(30)13-17)28(37)36-21-3-2-9-29(36,33)10-8-21/h4-7,11-14,16,21H,2-3,8-10,33H2,1H3
InChIKeyXEFXJNWKPYUMSG-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.50
Rot. Bonds3

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

4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 155883760) has the molecular formula C29H25F2N5O and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID155883760
Molecular FormulaC29H25F2N5O
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3ccc(C(=O)N4C5CCCC4(N)CC5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H25F2N5O/c1-35-27-14-26(31)24(12-20(27)16-34-35)22-7-6-18(11-23(22)17-4-5-19(15-32)25(30)13-17)28(37)36-21-3-2-9-29(36,33)10-8-21/h4-7,11-14,16,21H,2-3,8-10,33H2,1H3
InChIKeyXEFXJNWKPYUMSG-UHFFFAOYSA-N
XLogP5.50
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]-piperidin-1-ylmethanone
CID 118960252
US10723742, Example 123
CID 135339395
US10723742, Example 206
CID 135339409
US10723742, Example 145
CID 135339421
US10723742, Example 195
CID 135339444
US10723742, Example 160
CID 135339490
US10723742, Example 168
CID 135339592
US10723742, Example 24
CID 135339620
US10723742, Example 18
CID 135339639
US10723742, Example 176
CID 135339670
US10723742, Example 136
CID 135339671
US10723742, Example 204
CID 135339702

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 155883760) is 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1ncc2cc(-c3ccc(C(=O)N4C5CCCC4(N)CC5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is XEFXJNWKPYUMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O/c1-35-27-14-26(31)24(12-20(27)16-34-35)22-7-6-18(11-23(22)17-4-5-19(15-32)25(30)13-17)28(37)36-21-3-2-9-29(36,33)10-8-21/h4-7,11-14,16,21H,2-3,8-10,33H2,1H3.
What are the key properties of 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 497.55 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 155883760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).