4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile

C18H22FN3O2 — CID 100773241

IUPAC4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
SMILESCOC(C)(C)CCOc1c(N)cc(C#N)n1Cc1ccccc1F
InChIInChI=1S/C18H22FN3O2/c1-18(2,23-3)8-9-24-17-16(21)10-14(11-20)22(17)12-13-6-4-5-7-15(13)19/h4-7,10H,8-9,12,21H2,1-3H3
InChIKeyAAKODZZSEORKDS-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.32
Rot. Bonds7

About 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile

4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile (PubChem CID 100773241) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
PubChem CID100773241
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
SMILESCOC(C)(C)CCOc1c(N)cc(C#N)n1Cc1ccccc1F
InChIInChI=1S/C18H22FN3O2/c1-18(2,23-3)8-9-24-17-16(21)10-14(11-20)22(17)12-13-6-4-5-7-15(13)19/h4-7,10H,8-9,12,21H2,1-3H3
InChIKeyAAKODZZSEORKDS-UHFFFAOYSA-N
XLogP3.32
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 100773151
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774423
4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 133168473
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772722
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772713
4-amino-5-(3-methoxyphenoxy)-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100774435
1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
CID 103034332
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
CID 100773363
4-amino-5-(2-methoxyethoxy)-1-prop-2-enylpyrrole-2-carbonitrile
CID 100772772
4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile (CID 100773241) is 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile is COC(C)(C)CCOc1c(N)cc(C#N)n1Cc1ccccc1F.
What is the InChIKey of 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
The InChIKey is AAKODZZSEORKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-18(2,23-3)8-9-24-17-16(21)10-14(11-20)22(17)12-13-6-4-5-7-15(13)19/h4-7,10H,8-9,12,21H2,1-3H3.
What are the key properties of 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile has a molecular weight of 331.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 100773241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).