4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine

C23H25F4N7O3S — CID 146529215

IUPAC4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine
SMILESCCN(C)S(=O)(=O)Nc1c(F)cc(Oc2ncccc2-c2ccnc(NC3CNC[C@@H](F)C3)n2)c(F)c1F
InChIInChI=1S/C23H25F4N7O3S/c1-3-34(2)38(35,36)33-21-16(25)10-18(19(26)20(21)27)37-22-15(5-4-7-29-22)17-6-8-30-23(32-17)31-14-9-13(24)11-28-12-14/h4-8,10,13-14,28,33H,3,9,11-12H2,1-2H3,(H,30,31,32)/t13-,14?/m0/s1
InChIKeyOMWPRSJSMXOGDW-LSLKUGRBSA-N
MW555.56 g/mol
LogP3.47
Rot. Bonds9

About 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine

4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine (PubChem CID 146529215) has the molecular formula C23H25F4N7O3S and a molecular weight of 555.56 g/mol. Its IUPAC name is 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine.

Molecular Properties

Compound Name4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine
PubChem CID146529215
Molecular FormulaC23H25F4N7O3S
Molecular Weight555.56 g/mol
Exact Mass555.17
IUPAC Name4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine
SMILESCCN(C)S(=O)(=O)Nc1c(F)cc(Oc2ncccc2-c2ccnc(NC3CNC[C@@H](F)C3)n2)c(F)c1F
InChIInChI=1S/C23H25F4N7O3S/c1-3-34(2)38(35,36)33-21-16(25)10-18(19(26)20(21)27)37-22-15(5-4-7-29-22)17-6-8-30-23(32-17)31-14-9-13(24)11-28-12-14/h4-8,10,13-14,28,33H,3,9,11-12H2,1-2H3,(H,30,31,32)/t13-,14?/m0/s1
InChIKeyOMWPRSJSMXOGDW-LSLKUGRBSA-N
XLogP3.47
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine?
The IUPAC name of 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine (CID 146529215) is 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine.
What is the SMILES notation for 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine?
The canonical SMILES for 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine is CCN(C)S(=O)(=O)Nc1c(F)cc(Oc2ncccc2-c2ccnc(NC3CNC[C@@H](F)C3)n2)c(F)c1F.
What is the InChIKey of 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine?
The InChIKey is OMWPRSJSMXOGDW-LSLKUGRBSA-N. The full InChI is InChI=1S/C23H25F4N7O3S/c1-3-34(2)38(35,36)33-21-16(25)10-18(19(26)20(21)27)37-22-15(5-4-7-29-22)17-6-8-30-23(32-17)31-14-9-13(24)11-28-12-14/h4-8,10,13-14,28,33H,3,9,11-12H2,1-2H3,(H,30,31,32)/t13-,14?/m0/s1.
What are the key properties of 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine?
4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine has a molecular weight of 555.56 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine is sourced from PubChem (CID 146529215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).