5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide

C18H12BrF5N4OS — CID 146624171

IUPAC5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide
SMILESNC(=O)c1sc(-c2cc(NCCc3c(F)cc(Br)cc3F)ncn2)cc1C(F)(F)F
InChIInChI=1S/C18H12BrF5N4OS/c19-8-3-11(20)9(12(21)4-8)1-2-26-15-6-13(27-7-28-15)14-5-10(18(22,23)24)16(30-14)17(25)29/h3-7H,1-2H2,(H2,25,29)(H,26,27,28)
InChIKeySXFOVMSPEBWGTO-UHFFFAOYSA-N
MW507.28 g/mol
LogP5.02
Rot. Bonds6

About 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide

5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide (PubChem CID 146624171) has the molecular formula C18H12BrF5N4OS and a molecular weight of 507.28 g/mol. Its IUPAC name is 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide
PubChem CID146624171
Molecular FormulaC18H12BrF5N4OS
Molecular Weight507.28 g/mol
Exact Mass505.98
IUPAC Name5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide
SMILESNC(=O)c1sc(-c2cc(NCCc3c(F)cc(Br)cc3F)ncn2)cc1C(F)(F)F
InChIInChI=1S/C18H12BrF5N4OS/c19-8-3-11(20)9(12(21)4-8)1-2-26-15-6-13(27-7-28-15)14-5-10(18(22,23)24)16(30-14)17(25)29/h3-7H,1-2H2,(H2,25,29)(H,26,27,28)
InChIKeySXFOVMSPEBWGTO-UHFFFAOYSA-N
XLogP5.02
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.28
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide (CID 146624171) is 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide is NC(=O)c1sc(-c2cc(NCCc3c(F)cc(Br)cc3F)ncn2)cc1C(F)(F)F.
What is the InChIKey of 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide?
The InChIKey is SXFOVMSPEBWGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF5N4OS/c19-8-3-11(20)9(12(21)4-8)1-2-26-15-6-13(27-7-28-15)14-5-10(18(22,23)24)16(30-14)17(25)29/h3-7H,1-2H2,(H2,25,29)(H,26,27,28).
What are the key properties of 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide?
5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide has a molecular weight of 507.28 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 146624171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).