N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C18H18F3N5O2S — CID 3148116

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCn1cc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C18H18F3N5O2S/c1-2-26-11-12(10-23-26)9-22-16(27)5-7-29-17-24-13(14-4-3-6-28-14)8-15(25-17)18(19,20)21/h3-4,6,8,10-11H,2,5,7,9H2,1H3,(H,22,27)
InChIKeyBFLSAHOOMNTVSR-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.77
Rot. Bonds8

About N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 3148116) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID3148116
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCn1cc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C18H18F3N5O2S/c1-2-26-11-12(10-23-26)9-22-16(27)5-7-29-17-24-13(14-4-3-6-28-14)8-15(25-17)18(19,20)21/h3-4,6,8,10-11H,2,5,7,9H2,1H3,(H,22,27)
InChIKeyBFLSAHOOMNTVSR-UHFFFAOYSA-N
XLogP3.77
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 3148116) is N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CCn1cc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is BFLSAHOOMNTVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-2-26-11-12(10-23-26)9-22-16(27)5-7-29-17-24-13(14-4-3-6-28-14)8-15(25-17)18(19,20)21/h3-4,6,8,10-11H,2,5,7,9H2,1H3,(H,22,27).
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 425.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 3148116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).