N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

C20H23F2N3O4S2 — CID 171365646

IUPACN-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILESCC(F)(F)c1ncc(C(=O)N[C@@H](C2CC2)[C@@H](S)CS(C)(=O)=O)c(Oc2ccccc2)n1
InChIInChI=1S/C20H23F2N3O4S2/c1-20(21,22)19-23-10-14(18(25-19)29-13-6-4-3-5-7-13)17(26)24-16(12-8-9-12)15(30)11-31(2,27)28/h3-7,10,12,15-16,30H,8-9,11H2,1-2H3,(H,24,26)/t15-,16-/m0/s1
InChIKeyVVWJFMXLJJRJQD-HOTGVXAUSA-N
MW471.55 g/mol
LogP3.23
Rot. Bonds9

About N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (PubChem CID 171365646) has the molecular formula C20H23F2N3O4S2 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
PubChem CID171365646
Molecular FormulaC20H23F2N3O4S2
Molecular Weight471.55 g/mol
Exact Mass471.11
IUPAC NameN-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILESCC(F)(F)c1ncc(C(=O)N[C@@H](C2CC2)[C@@H](S)CS(C)(=O)=O)c(Oc2ccccc2)n1
InChIInChI=1S/C20H23F2N3O4S2/c1-20(21,22)19-23-10-14(18(25-19)29-13-6-4-3-5-7-13)17(26)24-16(12-8-9-12)15(30)11-31(2,27)28/h3-7,10,12,15-16,30H,8-9,11H2,1-2H3,(H,24,26)/t15-,16-/m0/s1
InChIKeyVVWJFMXLJJRJQD-HOTGVXAUSA-N
XLogP3.23
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (CID 171365646) is N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is CC(F)(F)c1ncc(C(=O)N[C@@H](C2CC2)[C@@H](S)CS(C)(=O)=O)c(Oc2ccccc2)n1.
What is the InChIKey of N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is VVWJFMXLJJRJQD-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H23F2N3O4S2/c1-20(21,22)19-23-10-14(18(25-19)29-13-6-4-3-5-7-13)17(26)24-16(12-8-9-12)15(30)11-31(2,27)28/h3-7,10,12,15-16,30H,8-9,11H2,1-2H3,(H,24,26)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 471.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 171365646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).