3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C18H18F3N5O2S — CID 654534

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18F3N5O2S/c1-10-16(11(2)26(3)25-10)24-15(27)6-8-29-17-22-12(13-5-4-7-28-13)9-14(23-17)18(19,20)21/h4-5,7,9H,6,8H2,1-3H3,(H,24,27)
InChIKeyFEFASTHVDACCAJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.23
Rot. Bonds6

About 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 654534) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID654534
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18F3N5O2S/c1-10-16(11(2)26(3)25-10)24-15(27)6-8-29-17-22-12(13-5-4-7-28-13)9-14(23-17)18(19,20)21/h4-5,7,9H,6,8H2,1-3H3,(H,24,27)
InChIKeyFEFASTHVDACCAJ-UHFFFAOYSA-N
XLogP4.23
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 654534) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is FEFASTHVDACCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-10-16(11(2)26(3)25-10)24-15(27)6-8-29-17-22-12(13-5-4-7-28-13)9-14(23-17)18(19,20)21/h4-5,7,9H,6,8H2,1-3H3,(H,24,27).
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 425.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 654534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).