4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

C25H23F2N5O2 — CID 163746964

IUPAC4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CC4CNCC4C3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H23F2N5O2/c1-34-23-5-4-15(6-22(23)27)20-13-32(14-24(33)31-11-18-9-29-10-19(18)12-31)30-25(20)16-2-3-17(8-28)21(26)7-16/h2-7,13,18-19,29H,9-12,14H2,1H3
InChIKeyOMAHDLRIJREUFC-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.05
Rot. Bonds5

About 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 163746964) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID163746964
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CC4CNCC4C3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C25H23F2N5O2/c1-34-23-5-4-15(6-22(23)27)20-13-32(14-24(33)31-11-18-9-29-10-19(18)12-31)30-25(20)16-2-3-17(8-28)21(26)7-16/h2-7,13,18-19,29H,9-12,14H2,1H3
InChIKeyOMAHDLRIJREUFC-UHFFFAOYSA-N
XLogP3.05
TPSA83.18 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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 163746964) is 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2cn(CC(=O)N3CC4CNCC4C3)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is OMAHDLRIJREUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-34-23-5-4-15(6-22(23)27)20-13-32(14-24(33)31-11-18-9-29-10-19(18)12-31)30-25(20)16-2-3-17(8-28)21(26)7-16/h2-7,13,18-19,29H,9-12,14H2,1H3.
What are the key properties of 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 463.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 163746964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).