2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C28H30F3N9O2 — CID 71257606

IUPAC2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)(O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C28H30F3N9O2/c1-26(2,41)21-11-22(38-25(37-21)28(29,30)31)42-19-5-3-18(4-6-19)39-14-27(15-39,8-9-32)40-13-17(12-36-40)23-20-7-10-33-24(20)35-16-34-23/h7,10-13,16,18-19,41H,3-6,8,14-15H2,1-2H3,(H,33,34,35)
InChIKeyMFJKLTRMBYPNEM-UHFFFAOYSA-N
MW581.60 g/mol
LogP4.17
Rot. Bonds7

About 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 71257606) has the molecular formula C28H30F3N9O2 and a molecular weight of 581.60 g/mol. Its IUPAC name is 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID71257606
Molecular FormulaC28H30F3N9O2
Molecular Weight581.60 g/mol
Exact Mass581.25
IUPAC Name2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)(O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C28H30F3N9O2/c1-26(2,41)21-11-22(38-25(37-21)28(29,30)31)42-19-5-3-18(4-6-19)39-14-27(15-39,8-9-32)40-13-17(12-36-40)23-20-7-10-33-24(20)35-16-34-23/h7,10-13,16,18-19,41H,3-6,8,14-15H2,1-2H3,(H,33,34,35)
InChIKeyMFJKLTRMBYPNEM-UHFFFAOYSA-N
XLogP4.17
TPSA141.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

{trans-3-(4-{[4-{[(2S)-2-(hydroxymethyl) pyrrolidin-1-yl] methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}piperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclobutyl} acetonitrile
CID 67954458
(2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol
CID 57335270
US9999619, Example 182
CID 67390789
US9999619, Example 186
CID 67390852
US9999619, Example 158
CID 67391009
US9999619, Example 224
CID 67391021
US9999619, Example 180
CID 67391292
US9999619, Example 164
CID 67391459
US9999619, Example 234
CID 67391574
US9999619, Example 233
CID 67391794
US9999619, Example 181
CID 67392018
US9999619, Example 204
CID 67392032

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 71257606) is 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)(O)c1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is MFJKLTRMBYPNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O2/c1-26(2,41)21-11-22(38-25(37-21)28(29,30)31)42-19-5-3-18(4-6-19)39-14-27(15-39,8-9-32)40-13-17(12-36-40)23-20-7-10-33-24(20)35-16-34-23/h7,10-13,16,18-19,41H,3-6,8,14-15H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 581.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 71257606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).