3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C37H38F7N9O4S — CID 170639439

IUPAC3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)[C@H](F)C5)c4)CC3)cc2)C(=O)N1
InChIInChI=1S/C37H38F7N9O4S/c38-30-21-53(11-10-31(30)47-35-45-18-29(37(42,43)44)33(49-35)25-17-46-52(20-25)22-36(39,40)41)58(56,57)27-3-1-2-23(16-27)19-50-12-14-51(15-13-50)26-6-4-24(5-7-26)28-8-9-32(54)48-34(28)55/h1-7,16-18,20,28,30-31H,8-15,19,21-22H2,(H,45,47,49)(H,48,54,55)/t28?,30-,31?/m1/s1
InChIKeyNAXYVCWAAQBVBW-RCPMZQIYSA-N
MW837.82 g/mol
LogP4.98
Rot. Bonds10

About 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170639439) has the molecular formula C37H38F7N9O4S and a molecular weight of 837.82 g/mol. Its IUPAC name is 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID170639439
Molecular FormulaC37H38F7N9O4S
Molecular Weight837.82 g/mol
Exact Mass837.27
IUPAC Name3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)[C@H](F)C5)c4)CC3)cc2)C(=O)N1
InChIInChI=1S/C37H38F7N9O4S/c38-30-21-53(11-10-31(30)47-35-45-18-29(37(42,43)44)33(49-35)25-17-46-52(20-25)22-36(39,40)41)58(56,57)27-3-1-2-23(16-27)19-50-12-14-51(15-13-50)26-6-4-24(5-7-26)28-8-9-32(54)48-34(28)55/h1-7,16-18,20,28,30-31H,8-15,19,21-22H2,(H,45,47,49)(H,48,54,55)/t28?,30-,31?/m1/s1
InChIKeyNAXYVCWAAQBVBW-RCPMZQIYSA-N
XLogP4.98
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.82
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 170639439) is 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is O=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)[C@H](F)C5)c4)CC3)cc2)C(=O)N1.
What is the InChIKey of 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is NAXYVCWAAQBVBW-RCPMZQIYSA-N. The full InChI is InChI=1S/C37H38F7N9O4S/c38-30-21-53(11-10-31(30)47-35-45-18-29(37(42,43)44)33(49-35)25-17-46-52(20-25)22-36(39,40)41)58(56,57)27-3-1-2-23(16-27)19-50-12-14-51(15-13-50)26-6-4-24(5-7-26)28-8-9-32(54)48-34(28)55/h1-7,16-18,20,28,30-31H,8-15,19,21-22H2,(H,45,47,49)(H,48,54,55)/t28?,30-,31?/m1/s1.
What are the key properties of 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 837.82 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[3-[(3R)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170639439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).