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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 155682263
2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-dicyclopropylanilino)pyrimidine-5-carboxamide
CID 150859577
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 155682203
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide
CID 155682210
tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate
CID 175082313
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(1,1-dioxothian-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 152615306
2-(3-aminopiperidin-1-yl)-4-[[2-(1,1-dioxothian-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 175075145
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
CID 150749193
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride
CID 155682141
[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175078836
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide
CID 150126446
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 161175605

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).