2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide

C17H15F4N3O2S — CID 136982566

IUPAC2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C17H15F4N3O2S/c1-8(10-4-5-13(11(18)6-10)27-17(19,20)21)22-16(26)12-7-14(25)24-15(23-12)9-2-3-9/h4-9H,2-3H2,1H3,(H,22,26)(H,23,24,25)/t8-/m1/s1
InChIKeyJZGNQYCFWIRTBR-MRVPVSSYSA-N
MW401.39 g/mol
LogP3.89
Rot. Bonds5

About 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982566) has the molecular formula C17H15F4N3O2S and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982566
Molecular FormulaC17H15F4N3O2S
Molecular Weight401.39 g/mol
Exact Mass401.08
IUPAC Name2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C17H15F4N3O2S/c1-8(10-4-5-13(11(18)6-10)27-17(19,20)21)22-16(26)12-7-14(25)24-15(23-12)9-2-3-9/h4-9H,2-3H2,1H3,(H,22,26)(H,23,24,25)/t8-/m1/s1
InChIKeyJZGNQYCFWIRTBR-MRVPVSSYSA-N
XLogP3.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982566) is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is JZGNQYCFWIRTBR-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H15F4N3O2S/c1-8(10-4-5-13(11(18)6-10)27-17(19,20)21)22-16(26)12-7-14(25)24-15(23-12)9-2-3-9/h4-9H,2-3H2,1H3,(H,22,26)(H,23,24,25)/t8-/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).