4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

C25H23F2N5O2 — CID 166611546

IUPAC4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3C4CCC3C(N)C4)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H23F2N5O2/c1-34-23-7-4-14(8-20(23)27)18-12-31(13-24(33)32-17-5-6-22(32)21(29)10-17)30-25(18)15-2-3-16(11-28)19(26)9-15/h2-4,7-9,12,17,21-22H,5-6,10,13,29H2,1H3
InChIKeyRFDUVIIVIUONQS-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.47
Rot. Bonds5

About 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 166611546) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID166611546
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3C4CCC3C(N)C4)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H23F2N5O2/c1-34-23-7-4-14(8-20(23)27)18-12-31(13-24(33)32-17-5-6-22(32)21(29)10-17)30-25(18)15-2-3-16(11-28)19(26)9-15/h2-4,7-9,12,17,21-22H,5-6,10,13,29H2,1H3
InChIKeyRFDUVIIVIUONQS-UHFFFAOYSA-N
XLogP3.47
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 166611546) is 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2cn(CC(=O)N3C4CCC3C(N)C4)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is RFDUVIIVIUONQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-34-23-7-4-14(8-20(23)27)18-12-31(13-24(33)32-17-5-6-22(32)21(29)10-17)30-25(18)15-2-3-16(11-28)19(26)9-15/h2-4,7-9,12,17,21-22H,5-6,10,13,29H2,1H3.
What are the key properties of 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 463.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166611546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).