2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C18H22F3N7O3S — CID 160692564

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCNS(=O)(=O)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3N7O3S/c1-24-32(30,31)13-6-10(18(19,20)21)5-12(7-13)26-16-14(15(23)29)8-25-17(27-16)28-4-2-3-11(22)9-28/h5-8,11,24H,2-4,9,22H2,1H3,(H2,23,29)(H,25,26,27)/t11-/m0/s1
InChIKeyRPPAPUCHJXNWNP-NSHDSACASA-N
MW473.48 g/mol
LogP1.17
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 160692564) has the molecular formula C18H22F3N7O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID160692564
Molecular FormulaC18H22F3N7O3S
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCNS(=O)(=O)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3N7O3S/c1-24-32(30,31)13-6-10(18(19,20)21)5-12(7-13)26-16-14(15(23)29)8-25-17(27-16)28-4-2-3-11(22)9-28/h5-8,11,24H,2-4,9,22H2,1H3,(H2,23,29)(H,25,26,27)/t11-/m0/s1
InChIKeyRPPAPUCHJXNWNP-NSHDSACASA-N
XLogP1.17
TPSA156.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 160692564) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is CNS(=O)(=O)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is RPPAPUCHJXNWNP-NSHDSACASA-N. The full InChI is InChI=1S/C18H22F3N7O3S/c1-24-32(30,31)13-6-10(18(19,20)21)5-12(7-13)26-16-14(15(23)29)8-25-17(27-16)28-4-2-3-11(22)9-28/h5-8,11,24H,2-4,9,22H2,1H3,(H2,23,29)(H,25,26,27)/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 160692564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).