3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile

C19H23F2N3O3 — CID 134419834

IUPAC3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
SMILESCCCNCc1[nH]c(C#N)c(C(F)F)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H23F2N3O3/c1-5-8-23-10-13-15(16(19(20)21)12(9-22)24-13)11-6-7-14(25-2)18(27-4)17(11)26-3/h6-7,19,23-24H,5,8,10H2,1-4H3
InChIKeyPHBOVMLWGMPTNG-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.02
Rot. Bonds9

About 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile

3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile (PubChem CID 134419834) has the molecular formula C19H23F2N3O3 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
PubChem CID134419834
Molecular FormulaC19H23F2N3O3
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
SMILESCCCNCc1[nH]c(C#N)c(C(F)F)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H23F2N3O3/c1-5-8-23-10-13-15(16(19(20)21)12(9-22)24-13)11-6-7-14(25-2)18(27-4)17(11)26-3/h6-7,19,23-24H,5,8,10H2,1-4H3
InChIKeyPHBOVMLWGMPTNG-UHFFFAOYSA-N
XLogP4.02
TPSA79.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 134419890
3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 137060322
2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid
CID 122610058
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 136948462
2-[4-ethenyl-5-methyl-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]ethanamine
CID 163902113
4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile
CID 106951094
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66537318
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
N-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 107695779

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile (CID 134419834) is 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile is CCCNCc1[nH]c(C#N)c(C(F)F)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
The InChIKey is PHBOVMLWGMPTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3/c1-5-8-23-10-13-15(16(19(20)21)12(9-22)24-13)11-6-7-14(25-2)18(27-4)17(11)26-3/h6-7,19,23-24H,5,8,10H2,1-4H3.
What are the key properties of 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile has a molecular weight of 379.41 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 134419834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).