[4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid

C23H18F2N4O2 — CID 146598168

IUPAC[4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid
SMILESCc1c(C#N)c(-c2ccc(C#N)c(F)c2)c(C)n1Cc1ccc(CNC(=O)O)c(F)c1
InChIInChI=1S/C23H18F2N4O2/c1-13-19(10-27)22(16-5-6-17(9-26)21(25)8-16)14(2)29(13)12-15-3-4-18(20(24)7-15)11-28-23(30)31/h3-8,28H,11-12H2,1-2H3,(H,30,31)
InChIKeyPPJUNKUIXMQRDQ-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.61
Rot. Bonds5

About [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid

[4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid (PubChem CID 146598168) has the molecular formula C23H18F2N4O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid
PubChem CID146598168
Molecular FormulaC23H18F2N4O2
Molecular Weight420.42 g/mol
Exact Mass420.14
IUPAC Name[4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid
SMILESCc1c(C#N)c(-c2ccc(C#N)c(F)c2)c(C)n1Cc1ccc(CNC(=O)O)c(F)c1
InChIInChI=1S/C23H18F2N4O2/c1-13-19(10-27)22(16-5-6-17(9-26)21(25)8-16)14(2)29(13)12-15-3-4-18(20(24)7-15)11-28-23(30)31/h3-8,28H,11-12H2,1-2H3,(H,30,31)
InChIKeyPPJUNKUIXMQRDQ-UHFFFAOYSA-N
XLogP4.61
TPSA101.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid?
The IUPAC name of [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid (CID 146598168) is [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid.
What is the SMILES notation for [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid?
The canonical SMILES for [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid is Cc1c(C#N)c(-c2ccc(C#N)c(F)c2)c(C)n1Cc1ccc(CNC(=O)O)c(F)c1.
What is the InChIKey of [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid?
The InChIKey is PPJUNKUIXMQRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c1-13-19(10-27)22(16-5-6-17(9-26)21(25)8-16)14(2)29(13)12-15-3-4-18(20(24)7-15)11-28-23(30)31/h3-8,28H,11-12H2,1-2H3,(H,30,31).
What are the key properties of [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid?
[4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid has a molecular weight of 420.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-cyano-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-fluorophenyl]methylcarbamic acid is sourced from PubChem (CID 146598168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).