N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide

C14H17F2N3O3S — CID 176888863

IUPACN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide
SMILESCC(F)(F)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)cn1
InChIInChI=1S/C14H17F2N3O3S/c1-14(15,16)13-17-7-10(8-18-13)12(20)19-11(9-3-4-9)5-6-23(2,21)22/h5-9,11H,3-4H2,1-2H3,(H,19,20)/b6-5+/t11-/m1/s1
InChIKeyWTWCSVBZQUBYGR-MVIFTORASA-N
MW345.37 g/mol
LogP1.65
Rot. Bonds6

About N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide

N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide (PubChem CID 176888863) has the molecular formula C14H17F2N3O3S and a molecular weight of 345.37 g/mol. Its IUPAC name is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide
PubChem CID176888863
Molecular FormulaC14H17F2N3O3S
Molecular Weight345.37 g/mol
Exact Mass345.10
IUPAC NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide
SMILESCC(F)(F)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)cn1
InChIInChI=1S/C14H17F2N3O3S/c1-14(15,16)13-17-7-10(8-18-13)12(20)19-11(9-3-4-9)5-6-23(2,21)22/h5-9,11H,3-4H2,1-2H3,(H,19,20)/b6-5+/t11-/m1/s1
InChIKeyWTWCSVBZQUBYGR-MVIFTORASA-N
XLogP1.65
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-N-[2-(isobutylsulfonyl)ethyl]-5-pyrimidinecarboxamide
CID 72879630
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-isopropylpyrimidine-5-carboxamide
CID 74233606
2-cyclopropyl-N-(1,1,1-trifluoro-3-methylpentan-2-yl)pyrimidine-5-carboxamide
CID 132386136
2-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 171458820
2-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
CID 171458833
2-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
CID 171458837
N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 177249350
2-cyclopropyl-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 177249351
2-tert-butyl-N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
CID 177249352
2-tert-butyl-N-[(E)-3-methylsulfonylprop-2-enyl]pyrimidine-5-carboxamide
CID 177249353
2-(1,1-dioxothian-4-yl)-N-propan-2-ylpyrimidine-5-carboxamide
CID 178497008
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 97875754

Frequently Asked Questions

What is the IUPAC name of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide (CID 176888863) is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide is CC(F)(F)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)cn1.
What is the InChIKey of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is WTWCSVBZQUBYGR-MVIFTORASA-N. The full InChI is InChI=1S/C14H17F2N3O3S/c1-14(15,16)13-17-7-10(8-18-13)12(20)19-11(9-3-4-9)5-6-23(2,21)22/h5-9,11H,3-4H2,1-2H3,(H,19,20)/b6-5+/t11-/m1/s1.
What are the key properties of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide?
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 176888863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).