1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C28H28F3N5S — CID 155532609

IUPAC1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1
InChIInChI=1S/C28H28F3N5S/c29-28(30,31)23-6-4-21(5-7-23)20-36-14-2-13-35(16-17-36)15-10-24-19-25(26-3-1-18-37-26)34-27(33-24)22-8-11-32-12-9-22/h1,3-9,11-12,18-19H,2,10,13-17,20H2
InChIKeyRXWVFXAJXUEFSI-UHFFFAOYSA-N
MW523.63 g/mol
LogP6.04
Rot. Bonds7

About 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 155532609) has the molecular formula C28H28F3N5S and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID155532609
Molecular FormulaC28H28F3N5S
Molecular Weight523.63 g/mol
Exact Mass523.20
IUPAC Name1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1
InChIInChI=1S/C28H28F3N5S/c29-28(30,31)23-6-4-21(5-7-23)20-36-14-2-13-35(16-17-36)15-10-24-19-25(26-3-1-18-37-26)34-27(33-24)22-8-11-32-12-9-22/h1,3-9,11-12,18-19H,2,10,13-17,20H2
InChIKeyRXWVFXAJXUEFSI-UHFFFAOYSA-N
XLogP6.04
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 155532609) is 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccc(CN2CCCN(CCc3cc(-c4cccs4)nc(-c4ccncc4)n3)CC2)cc1.
What is the InChIKey of 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is RXWVFXAJXUEFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5S/c29-28(30,31)23-6-4-21(5-7-23)20-36-14-2-13-35(16-17-36)15-10-24-19-25(26-3-1-18-37-26)34-27(33-24)22-8-11-32-12-9-22/h1,3-9,11-12,18-19H,2,10,13-17,20H2.
What are the key properties of 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 523.63 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-pyridin-4-yl-6-thiophen-2-ylpyrimidin-4-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 155532609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).