N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine

C24H28FN5S — CID 45242368

IUPACN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(Cc2nccn2C)C(C)C)c(C)s1
InChIInChI=1S/C24H28FN5S/c1-16(2)29(15-23-26-10-11-28(23)5)13-19-14-30(22-9-7-6-8-21(22)25)27-24(19)20-12-17(3)31-18(20)4/h6-12,14,16H,13,15H2,1-5H3
InChIKeyYXCNWTQBGWTJOJ-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.50
Rot. Bonds7

About N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine

N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine (PubChem CID 45242368) has the molecular formula C24H28FN5S and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine
PubChem CID45242368
Molecular FormulaC24H28FN5S
Molecular Weight437.59 g/mol
Exact Mass437.20
IUPAC NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(Cc2nccn2C)C(C)C)c(C)s1
InChIInChI=1S/C24H28FN5S/c1-16(2)29(15-23-26-10-11-28(23)5)13-19-14-30(22-9-7-6-8-21(22)25)27-24(19)20-12-17(3)31-18(20)4/h6-12,14,16H,13,15H2,1-5H3
InChIKeyYXCNWTQBGWTJOJ-UHFFFAOYSA-N
XLogP5.50
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine (CID 45242368) is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine is Cc1cc(-c2nn(-c3ccccc3F)cc2CN(Cc2nccn2C)C(C)C)c(C)s1.
What is the InChIKey of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine?
The InChIKey is YXCNWTQBGWTJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5S/c1-16(2)29(15-23-26-10-11-28(23)5)13-19-14-30(22-9-7-6-8-21(22)25)27-24(19)20-12-17(3)31-18(20)4/h6-12,14,16H,13,15H2,1-5H3.
What are the key properties of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine?
N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine has a molecular weight of 437.59 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 45242368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).