1-methyl-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-2-one

C30H35F3N10O3S — CID 155688485

IUPAC1-methyl-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-2-one
SMILESCc1cc(CN2CCN(C)C(=O)C2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C30H35F3N10O3S/c1-20-12-21(15-41-11-10-40(3)27(44)18-41)4-5-25(20)43-16-22(13-36-43)28-24(30(31,32)33)14-34-29(38-28)37-23-6-8-42(9-7-23)47(45,46)26-17-39(2)19-35-26/h4-5,12-14,16-17,19,23H,6-11,15,18H2,1-3H3,(H,34,37,38)
InChIKeyPCGUUOIOMFFATR-UHFFFAOYSA-N
MW672.74 g/mol
LogP2.93
Rot. Bonds8

About 1-methyl-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-2-one

1-methyl-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-2-one (PubChem CID 155688485) has the molecular formula C30H35F3N10O3S and a molecular weight of 672.74 g/mol. Its IUPAC name is 1-methyl-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-2-one.

Molecular Properties

Compound Name1-methyl-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-2-one
PubChem CID155688485
Molecular FormulaC30H35F3N10O3S
Molecular Weight672.74 g/mol
Exact Mass672.26
IUPAC Name1-methyl-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-2-one
SMILESCc1cc(CN2CCN(C)C(=O)C2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C30H35F3N10O3S/c1-20-12-21(15-41-11-10-40(3)27(44)18-41)4-5-25(20)43-16-22(13-36-43)28-24(30(31,32)33)14-34-29(38-28)37-23-6-8-42(9-7-23)47(45,46)26-17-39(2)19-35-26/h4-5,12-14,16-17,19,23H,6-11,15,18H2,1-3H3,(H,34,37,38)
InChIKeyPCGUUOIOMFFATR-UHFFFAOYSA-N
XLogP2.93
TPSA134.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-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-2-one?
The IUPAC name of 1-methyl-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-2-one (CID 155688485) is 1-methyl-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-2-one.
What is the SMILES notation for 1-methyl-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-2-one?
The canonical SMILES for 1-methyl-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-2-one is Cc1cc(CN2CCN(C)C(=O)C2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1.
What is the InChIKey of 1-methyl-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-2-one?
The InChIKey is PCGUUOIOMFFATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N10O3S/c1-20-12-21(15-41-11-10-40(3)27(44)18-41)4-5-25(20)43-16-22(13-36-43)28-24(30(31,32)33)14-34-29(38-28)37-23-6-8-42(9-7-23)47(45,46)26-17-39(2)19-35-26/h4-5,12-14,16-17,19,23H,6-11,15,18H2,1-3H3,(H,34,37,38).
What are the key properties of 1-methyl-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-2-one?
1-methyl-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-2-one has a molecular weight of 672.74 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-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-2-one is sourced from PubChem (CID 155688485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).