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

C19H20F3N5O2S — CID 3148157

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESCCn1cc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C19H20F3N5O2S/c1-2-27-12-13(11-24-27)10-23-17(28)6-4-8-30-18-25-14(15-5-3-7-29-15)9-16(26-18)19(20,21)22/h3,5,7,9,11-12H,2,4,6,8,10H2,1H3,(H,23,28)
InChIKeyVLVVGYIMVOTGJI-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.16
Rot. Bonds9

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

N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (PubChem CID 3148157) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
PubChem CID3148157
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESCCn1cc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C19H20F3N5O2S/c1-2-27-12-13(11-24-27)10-23-17(28)6-4-8-30-18-25-14(15-5-3-7-29-15)9-16(26-18)19(20,21)22/h3,5,7,9,11-12H,2,4,6,8,10H2,1H3,(H,23,28)
InChIKeyVLVVGYIMVOTGJI-UHFFFAOYSA-N
XLogP4.16
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (CID 3148157) is N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is CCn1cc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The InChIKey is VLVVGYIMVOTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-2-27-12-13(11-24-27)10-23-17(28)6-4-8-30-18-25-14(15-5-3-7-29-15)9-16(26-18)19(20,21)22/h3,5,7,9,11-12H,2,4,6,8,10H2,1H3,(H,23,28).
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
N-[(1-ethylpyrazol-4-yl)methyl]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 439.46 g/mol, XLogP of 4.16, 9 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]-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 3148157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).