5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

C24H24F6N8OS — CID 25102235

IUPAC5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
SMILESCc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1
InChIInChI=1S/C24H24F6N8OS/c1-14-8-19(35-34-14)31-18-10-20(37-6-4-36(5-7-37)12-23(25,26)27)33-22(32-18)40-16-2-3-17-15(9-16)11-38(21(17)39)13-24(28,29)30/h2-3,8-10H,4-7,11-13H2,1H3,(H2,31,32,33,34,35)
InChIKeyZTORMCBVUMMWCE-UHFFFAOYSA-N
MW586.57 g/mol
LogP4.61
Rot. Bonds7

About 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (PubChem CID 25102235) has the molecular formula C24H24F6N8OS and a molecular weight of 586.57 g/mol. Its IUPAC name is 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
PubChem CID25102235
Molecular FormulaC24H24F6N8OS
Molecular Weight586.57 g/mol
Exact Mass586.17
IUPAC Name5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
SMILESCc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1
InChIInChI=1S/C24H24F6N8OS/c1-14-8-19(35-34-14)31-18-10-20(37-6-4-36(5-7-37)12-23(25,26)27)33-22(32-18)40-16-2-3-17-15(9-16)11-38(21(17)39)13-24(28,29)30/h2-3,8-10H,4-7,11-13H2,1H3,(H2,31,32,33,34,35)
InChIKeyZTORMCBVUMMWCE-UHFFFAOYSA-N
XLogP4.61
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (CID 25102235) is 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is Cc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.
What is the InChIKey of 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The InChIKey is ZTORMCBVUMMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N8OS/c1-14-8-19(35-34-14)31-18-10-20(37-6-4-36(5-7-37)12-23(25,26)27)33-22(32-18)40-16-2-3-17-15(9-16)11-38(21(17)39)13-24(28,29)30/h2-3,8-10H,4-7,11-13H2,1H3,(H2,31,32,33,34,35).
What are the key properties of 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one has a molecular weight of 586.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is sourced from PubChem (CID 25102235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).