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

C19H16FN3O2 — CID 100774427

IUPAC4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
SMILESCOc1cccc(Oc2c(N)cc(C#N)n2Cc2cccc(F)c2)c1
InChIInChI=1S/C19H16FN3O2/c1-24-16-6-3-7-17(10-16)25-19-18(22)9-15(11-21)23(19)12-13-4-2-5-14(20)8-13/h2-10H,12,22H2,1H3
InChIKeyKZLBGOVQEMGQSX-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.93
Rot. Bonds5

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

4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile (PubChem CID 100774427) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
PubChem CID100774427
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
SMILESCOc1cccc(Oc2c(N)cc(C#N)n2Cc2cccc(F)c2)c1
InChIInChI=1S/C19H16FN3O2/c1-24-16-6-3-7-17(10-16)25-19-18(22)9-15(11-21)23(19)12-13-4-2-5-14(20)8-13/h2-10H,12,22H2,1H3
InChIKeyKZLBGOVQEMGQSX-UHFFFAOYSA-N
XLogP3.93
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774423
4-amino-5-(3-methoxyphenoxy)-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100774435
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-1-cyclopentyl-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774373
4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772722
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
CID 100773534
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100773053
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile (CID 100774427) is 4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile is COc1cccc(Oc2c(N)cc(C#N)n2Cc2cccc(F)c2)c1.
What is the InChIKey of 4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile?
The InChIKey is KZLBGOVQEMGQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-24-16-6-3-7-17(10-16)25-19-18(22)9-15(11-21)23(19)12-13-4-2-5-14(20)8-13/h2-10H,12,22H2,1H3.
What are the key properties of 4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile?
4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile has a molecular weight of 337.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 100774427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).