N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C19H20F3N5O2S — CID 1164866

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCn1ncc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIInChI=1S/C19H20F3N5O2S/c1-3-27-12(2)13(11-24-27)10-23-17(28)6-8-30-18-25-14(15-5-4-7-29-15)9-16(26-18)19(20,21)22/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,23,28)
InChIKeyBCBMNBLBBJRWRQ-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.08
Rot. Bonds8

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1164866) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1164866
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCn1ncc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIInChI=1S/C19H20F3N5O2S/c1-3-27-12(2)13(11-24-27)10-23-17(28)6-8-30-18-25-14(15-5-4-7-29-15)9-16(26-18)19(20,21)22/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,23,28)
InChIKeyBCBMNBLBBJRWRQ-UHFFFAOYSA-N
XLogP4.08
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1164866) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CCn1ncc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is BCBMNBLBBJRWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-3-27-12(2)13(11-24-27)10-23-17(28)6-8-30-18-25-14(15-5-4-7-29-15)9-16(26-18)19(20,21)22/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,23,28).
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 439.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1164866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).