4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile

C16H18FN3O — CID 100772722

IUPAC4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
SMILESCC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-16(2,3)21-15-14(19)8-13(9-18)20(15)10-11-4-6-12(17)7-5-11/h4-8H,10,19H2,1-3H3
InChIKeyHKPLVPSWNJSLHF-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.31
Rot. Bonds3

About 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile

4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile (PubChem CID 100772722) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
PubChem CID100772722
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
SMILESCC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-16(2,3)21-15-14(19)8-13(9-18)20(15)10-11-4-6-12(17)7-5-11/h4-8H,10,19H2,1-3H3
InChIKeyHKPLVPSWNJSLHF-UHFFFAOYSA-N
XLogP3.31
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772713
4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
CID 100774114
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774427
4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 133168442
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
CID 100775050
2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carbonitrile
CID 83534213
4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100773053
4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
CID 100768502

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile (CID 100772722) is 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile is CC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The InChIKey is HKPLVPSWNJSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-16(2,3)21-15-14(19)8-13(9-18)20(15)10-11-4-6-12(17)7-5-11/h4-8H,10,19H2,1-3H3.
What are the key properties of 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile has a molecular weight of 287.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile is sourced from PubChem (CID 100772722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).