2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)

C33H33F9N8O6 — CID 89407249

IUPAC2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31F3N8O2.2C2HF3O2/c1-27(2,41)19-11-23(29(30,31)32)38-24(12-19)42-21-5-3-20(4-6-21)39-15-28(16-39,8-9-33)40-14-18(13-37-40)25-22-7-10-34-26(22)36-17-35-25;2*3-2(4,5)1(6)7/h7,10-14,17,20-21,41H,3-6,8,15-16H2,1-2H3,(H,34,35,36);2*(H,6,7)
InChIKeyXAXKLPMFVSSOIW-UHFFFAOYSA-N
MW808.66 g/mol
LogP6.04
Rot. Bonds7

About 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)

2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89407249) has the molecular formula C33H33F9N8O6 and a molecular weight of 808.66 g/mol. Its IUPAC name is 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID89407249
Molecular FormulaC33H33F9N8O6
Molecular Weight808.66 g/mol
Exact Mass808.24
IUPAC Name2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31F3N8O2.2C2HF3O2/c1-27(2,41)19-11-23(29(30,31)32)38-24(12-19)42-21-5-3-20(4-6-21)39-15-28(16-39,8-9-33)40-14-18(13-37-40)25-22-7-10-34-26(22)36-17-35-25;2*3-2(4,5)1(6)7/h7,10-14,17,20-21,41H,3-6,8,15-16H2,1-2H3,(H,34,35,36);2*(H,6,7)
InChIKeyXAXKLPMFVSSOIW-UHFFFAOYSA-N
XLogP6.04
TPSA203.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.66
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) (CID 89407249) is 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) is CC(C)(O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XAXKLPMFVSSOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2.2C2HF3O2/c1-27(2,41)19-11-23(29(30,31)32)38-24(12-19)42-21-5-3-20(4-6-21)39-15-28(16-39,8-9-33)40-14-18(13-37-40)25-22-7-10-34-26(22)36-17-35-25;2*3-2(4,5)1(6)7/h7,10-14,17,20-21,41H,3-6,8,15-16H2,1-2H3,(H,34,35,36);2*(H,6,7).
What are the key properties of 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?
2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 808.66 g/mol, XLogP of 6.04, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89407249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).