1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone

C31H37F3N10O3S — CID 155688571

IUPAC1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4C(F)(F)F)cn3)c(C)c2)CC1
InChIInChI=1S/C31H37F3N10O3S/c1-21-14-23(17-41-10-12-42(13-11-41)22(2)45)4-5-27(21)44-18-24(15-37-44)29-26(31(32,33)34)16-35-30(39-29)38-25-6-8-43(9-7-25)48(46,47)28-19-40(3)20-36-28/h4-5,14-16,18-20,25H,6-13,17H2,1-3H3,(H,35,38,39)
InChIKeyWQCRAVCCXCJCLR-UHFFFAOYSA-N
MW686.77 g/mol
LogP3.32
Rot. Bonds8

About 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 155688571) has the molecular formula C31H37F3N10O3S and a molecular weight of 686.77 g/mol. Its IUPAC name is 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID155688571
Molecular FormulaC31H37F3N10O3S
Molecular Weight686.77 g/mol
Exact Mass686.27
IUPAC Name1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4C(F)(F)F)cn3)c(C)c2)CC1
InChIInChI=1S/C31H37F3N10O3S/c1-21-14-23(17-41-10-12-42(13-11-41)22(2)45)4-5-27(21)44-18-24(15-37-44)29-26(31(32,33)34)16-35-30(39-29)38-25-6-8-43(9-7-25)48(46,47)28-19-40(3)20-36-28/h4-5,14-16,18-20,25H,6-13,17H2,1-3H3,(H,35,38,39)
InChIKeyWQCRAVCCXCJCLR-UHFFFAOYSA-N
XLogP3.32
TPSA134.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone (CID 155688571) is 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4C(F)(F)F)cn3)c(C)c2)CC1.
What is the InChIKey of 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is WQCRAVCCXCJCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N10O3S/c1-21-14-23(17-41-10-12-42(13-11-41)22(2)45)4-5-27(21)44-18-24(15-37-44)29-26(31(32,33)34)16-35-30(39-29)38-25-6-8-43(9-7-25)48(46,47)28-19-40(3)20-36-28/h4-5,14-16,18-20,25H,6-13,17H2,1-3H3,(H,35,38,39).
What are the key properties of 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 686.77 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-methyl-4-[4-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155688571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).