3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C22H24F3N7O2S — CID 25073374

IUPAC3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCc1cc(Nc2cc(N3CCC(O)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C22H24F3N7O2S/c1-13-10-18(31-30-13)27-17-11-19(32-8-6-15(33)7-9-32)29-21(28-17)35-16-4-2-14(3-5-16)26-20(34)12-22(23,24)25/h2-5,10-11,15,33H,6-9,12H2,1H3,(H,26,34)(H2,27,28,29,30,31)
InChIKeyXUYXLAHOLGFGFW-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.25
Rot. Bonds7

About 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25073374) has the molecular formula C22H24F3N7O2S and a molecular weight of 507.54 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25073374
Molecular FormulaC22H24F3N7O2S
Molecular Weight507.54 g/mol
Exact Mass507.17
IUPAC Name3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCc1cc(Nc2cc(N3CCC(O)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C22H24F3N7O2S/c1-13-10-18(31-30-13)27-17-11-19(32-8-6-15(33)7-9-32)29-21(28-17)35-16-4-2-14(3-5-16)26-20(34)12-22(23,24)25/h2-5,10-11,15,33H,6-9,12H2,1H3,(H,26,34)(H2,27,28,29,30,31)
InChIKeyXUYXLAHOLGFGFW-UHFFFAOYSA-N
XLogP4.25
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25073374) is 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is Cc1cc(Nc2cc(N3CCC(O)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is XUYXLAHOLGFGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2S/c1-13-10-18(31-30-13)27-17-11-19(32-8-6-15(33)7-9-32)29-21(28-17)35-16-4-2-14(3-5-16)26-20(34)12-22(23,24)25/h2-5,10-11,15,33H,6-9,12H2,1H3,(H,26,34)(H2,27,28,29,30,31).
What are the key properties of 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 507.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-[4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25073374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).