N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide

C21H23F2N3O4S — CID 170718383

IUPACN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide
SMILESCCC(F)(F)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)c(Oc2ccccc2)n1
InChIInChI=1S/C21H23F2N3O4S/c1-3-21(22,23)20-24-13-16(19(26-20)30-15-7-5-4-6-8-15)18(27)25-17(14-9-10-14)11-12-31(2,28)29/h4-8,11-14,17H,3,9-10H2,1-2H3,(H,25,27)/b12-11+/t17-/m1/s1
InChIKeyBSUCKOAAAJBFRM-FMQWLBJXSA-N
MW451.50 g/mol
LogP3.84
Rot. Bonds9

About N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide

N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide (PubChem CID 170718383) has the molecular formula C21H23F2N3O4S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide
PubChem CID170718383
Molecular FormulaC21H23F2N3O4S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide
SMILESCCC(F)(F)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)c(Oc2ccccc2)n1
InChIInChI=1S/C21H23F2N3O4S/c1-3-21(22,23)20-24-13-16(19(26-20)30-15-7-5-4-6-8-15)18(27)25-17(14-9-10-14)11-12-31(2,28)29/h4-8,11-14,17H,3,9-10H2,1-2H3,(H,25,27)/b12-11+/t17-/m1/s1
InChIKeyBSUCKOAAAJBFRM-FMQWLBJXSA-N
XLogP3.84
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide (CID 170718383) is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide is CCC(F)(F)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)c(Oc2ccccc2)n1.
What is the InChIKey of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is BSUCKOAAAJBFRM-FMQWLBJXSA-N. The full InChI is InChI=1S/C21H23F2N3O4S/c1-3-21(22,23)20-24-13-16(19(26-20)30-15-7-5-4-6-8-15)18(27)25-17(14-9-10-14)11-12-31(2,28)29/h4-8,11-14,17H,3,9-10H2,1-2H3,(H,25,27)/b12-11+/t17-/m1/s1.
What are the key properties of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide?
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 170718383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).