1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride

C18H16ClF3N4S — CID 45263621

IUPAC1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H15F3N4S.ClH/c19-13-4-15(21)14(20)3-11(13)12-6-25(7-16(12)22)18-5-17(23-9-24-18)10-1-2-26-8-10;/h1-5,8-9,12,16H,6-7,22H2;1H
InChIKeyRZNQLFINCJHZDT-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.98
Rot. Bonds3

About 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride

1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 45263621) has the molecular formula C18H16ClF3N4S and a molecular weight of 412.87 g/mol. Its IUPAC name is 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
PubChem CID45263621
Molecular FormulaC18H16ClF3N4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC Name1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H15F3N4S.ClH/c19-13-4-15(21)14(20)3-11(13)12-6-25(7-16(12)22)18-5-17(23-9-24-18)10-1-2-26-8-10;/h1-5,8-9,12,16H,6-7,22H2;1H
InChIKeyRZNQLFINCJHZDT-UHFFFAOYSA-N
XLogP3.98
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride (CID 45263621) is 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride is Cl.NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F.
What is the InChIKey of 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is RZNQLFINCJHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4S.ClH/c19-13-4-15(21)14(20)3-11(13)12-6-25(7-16(12)22)18-5-17(23-9-24-18)10-1-2-26-8-10;/h1-5,8-9,12,16H,6-7,22H2;1H.
What are the key properties of 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride?
1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 412.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 45263621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).