1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

C27H34F3N5O4S — CID 175591136

IUPAC1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1cc(Nc2ccc(S(=O)(=O)C3CNCCO3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C27H34F3N5O4S/c28-27(29,30)21-16-33-24(15-23(21)32-9-3-12-35-11-2-1-4-25(35)36)34-22-8-7-19(14-20(22)18-5-6-18)40(37,38)26-17-31-10-13-39-26/h7-8,14-16,18,26,31H,1-6,9-13,17H2,(H2,32,33,34)
InChIKeyPLANZCOJVZEVJP-UHFFFAOYSA-N
MW581.66 g/mol
LogP4.26
Rot. Bonds10

About 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (PubChem CID 175591136) has the molecular formula C27H34F3N5O4S and a molecular weight of 581.66 g/mol. Its IUPAC name is 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
PubChem CID175591136
Molecular FormulaC27H34F3N5O4S
Molecular Weight581.66 g/mol
Exact Mass581.23
IUPAC Name1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1cc(Nc2ccc(S(=O)(=O)C3CNCCO3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C27H34F3N5O4S/c28-27(29,30)21-16-33-24(15-23(21)32-9-3-12-35-11-2-1-4-25(35)36)34-22-8-7-19(14-20(22)18-5-6-18)40(37,38)26-17-31-10-13-39-26/h7-8,14-16,18,26,31H,1-6,9-13,17H2,(H2,32,33,34)
InChIKeyPLANZCOJVZEVJP-UHFFFAOYSA-N
XLogP4.26
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[2-[(4-methyl-6-morpholin-2-yl-3-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 175591096
(3R)-1-[3-ethyl-4-[[4-[3-(2-oxopiperidin-1-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-3-carbonitrile
CID 177073053
4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 175591067
1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269866
1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 155270363
1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269704
1-[3-[[2-[2-cyclopropyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155269887
1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine
CID 177204191
4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,4-oxazepan-5-one
CID 155270120
1-[[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile
CID 155270087
4-[3-[[2-[2-cyclopropyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155283010
4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269841

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (CID 175591136) is 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is O=C1CCCCN1CCCNc1cc(Nc2ccc(S(=O)(=O)C3CNCCO3)cc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The InChIKey is PLANZCOJVZEVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4S/c28-27(29,30)21-16-33-24(15-23(21)32-9-3-12-35-11-2-1-4-25(35)36)34-22-8-7-19(14-20(22)18-5-6-18)40(37,38)26-17-31-10-13-39-26/h7-8,14-16,18,26,31H,1-6,9-13,17H2,(H2,32,33,34).
What are the key properties of 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one has a molecular weight of 581.66 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 175591136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).