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

C29H25F2N5O — CID 135339620

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H25F2N5O/c1-35-28-13-27(31)25(9-19(28)15-34-35)23-7-4-17(8-24(23)16-2-3-18(14-32)26(30)10-16)29(37)36-21-5-6-22(36)12-20(33)11-21/h2-4,7-10,13,15,20-22H,5-6,11-12,33H2,1H3
InChIKeyNLVDYYQBKWKHKS-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.15
Rot. Bonds3

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339620) has the molecular formula C29H25F2N5O and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339620
Molecular FormulaC29H25F2N5O
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H25F2N5O/c1-35-28-13-27(31)25(9-19(28)15-34-35)23-7-4-17(8-24(23)16-2-3-18(14-32)26(30)10-16)29(37)36-21-5-6-22(36)12-20(33)11-21/h2-4,7-10,13,15,20-22H,5-6,11-12,33H2,1H3
InChIKeyNLVDYYQBKWKHKS-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-Fluorophenyl)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479199
(3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
CID 118959784
[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]-piperazin-1-ylmethanone
CID 118960075
[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]-piperidin-1-ylmethanone
CID 118960252
(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
CID 118960328
6-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-pentan-3-ylindazole-4-carboxamide
CID 132517141
3-[[4-[3-Methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134309610
FGFR1/DDR2 inhibitor 1
CID 138454761
4-[2-[[(1R)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 156017474
US10723742, Example 161
CID 135339371
US10723742, Example 123
CID 135339395
US10723742, Example 206
CID 135339409

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-methylindazol-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-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339620) is 4-[5-(3-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-(3-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-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1ncc2cc(-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-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is NLVDYYQBKWKHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O/c1-35-28-13-27(31)25(9-19(28)15-34-35)23-7-4-17(8-24(23)16-2-3-18(14-32)26(30)10-16)29(37)36-21-5-6-22(36)12-20(33)11-21/h2-4,7-10,13,15,20-22H,5-6,11-12,33H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-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 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).