2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid

C28H33F3N6O4 — CID 86712736

IUPAC2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cn2)CC1
InChIInChI=1S/C28H33F3N6O4/c1-27(2,3)41-26(40)36-12-10-21(11-13-36)37-17-20(15-33-37)34-25-32-16-22(28(29,30)31)23(35-25)9-8-18-6-4-5-7-19(18)14-24(38)39/h4-7,15-17,21H,8-14H2,1-3H3,(H,38,39)(H,32,34,35)
InChIKeyGAVXUIQWYPRFHJ-UHFFFAOYSA-N
MW574.60 g/mol
LogP5.42
Rot. Bonds8

About 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid

2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid (PubChem CID 86712736) has the molecular formula C28H33F3N6O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid
PubChem CID86712736
Molecular FormulaC28H33F3N6O4
Molecular Weight574.60 g/mol
Exact Mass574.25
IUPAC Name2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cn2)CC1
InChIInChI=1S/C28H33F3N6O4/c1-27(2,3)41-26(40)36-12-10-21(11-13-36)37-17-20(15-33-37)34-25-32-16-22(28(29,30)31)23(35-25)9-8-18-6-4-5-7-19(18)14-24(38)39/h4-7,15-17,21H,8-14H2,1-3H3,(H,38,39)(H,32,34,35)
InChIKeyGAVXUIQWYPRFHJ-UHFFFAOYSA-N
XLogP5.42
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid (CID 86712736) is 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cn2)CC1.
What is the InChIKey of 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The InChIKey is GAVXUIQWYPRFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O4/c1-27(2,3)41-26(40)36-12-10-21(11-13-36)37-17-20(15-33-37)34-25-32-16-22(28(29,30)31)23(35-25)9-8-18-6-4-5-7-19(18)14-24(38)39/h4-7,15-17,21H,8-14H2,1-3H3,(H,38,39)(H,32,34,35).
What are the key properties of 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid?
2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid has a molecular weight of 574.60 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 86712736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).