2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C60H60F6N18O6 — CID 157441704

IUPAC2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CN4CCOC4=O)cc(C(F)(F)F)n3)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CN4CCOC4=O)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/2C30H30F3N9O3/c2*31-30(32,33)24-11-19(16-41-9-10-44-28(41)43)12-25(39-24)45-22-2-7-40(8-3-22)21-13-29(14-21,4-5-34)42-17-20(15-38-42)26-23-1-6-35-27(23)37-18-36-26/h2*1,6,11-12,15,17-18,21-22H,2-4,7-10,13-14,16H2,(H,35,36,37)
InChIKeyBRTFBCZLNRSALH-UHFFFAOYSA-N
MW1243.25 g/mol
LogP9.00
Rot. Bonds16

About 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 157441704) has the molecular formula C60H60F6N18O6 and a molecular weight of 1243.25 g/mol. Its IUPAC name is 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID157441704
Molecular FormulaC60H60F6N18O6
Molecular Weight1243.25 g/mol
Exact Mass1242.48
IUPAC Name2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CN4CCOC4=O)cc(C(F)(F)F)n3)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CN4CCOC4=O)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/2C30H30F3N9O3/c2*31-30(32,33)24-11-19(16-41-9-10-44-28(41)43)12-25(39-24)45-22-2-7-40(8-3-22)21-13-29(14-21,4-5-34)42-17-20(15-38-42)26-23-1-6-35-27(23)37-18-36-26/h2*1,6,11-12,15,17-18,21-22H,2-4,7-10,13-14,16H2,(H,35,36,37)
InChIKeyBRTFBCZLNRSALH-UHFFFAOYSA-N
XLogP9.00
TPSA276.16 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.25
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]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
{trans-3-(4-{[4-{[(2R)-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 67954694
{trans-3-(4-{[4-[(3-hydroxyazetidin-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]cydobutyl} acetonitrile
CID 67954748
{1-(cis-4-{[4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}cyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl jacetonitrile
CID 71257290
{1-(cis-4-{[4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}cyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
CID 71257615
{trans-3-(4-{[4-({[(1S)-2-hydroxy-1-methylethyl]amino} 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 72188552
{trans-5-3-(4-{[4-({[(2S)-2-hydroxypropyl] amino}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 89908191
trans-3-(4-{[4-(2-hydroxyethyl)-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 89908198
{trans-3-(4-{[4-({[(2R)-2-hydroxypropyl] amino}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 89912719
2-[3-[4-[4-[(3-hydroxypropylamino)methyl]-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 67954266
2-[3-[4-[4-(ethylaminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 67954267
2-[3-[4-[4-[(tert-butylamino)methyl]-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 67954343

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 157441704) is 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CN4CCOC4=O)cc(C(F)(F)F)n3)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CN4CCOC4=O)cc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is BRTFBCZLNRSALH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30F3N9O3/c2*31-30(32,33)24-11-19(16-41-9-10-44-28(41)43)12-25(39-24)45-22-2-7-40(8-3-22)21-13-29(14-21,4-5-34)42-17-20(15-38-42)26-23-1-6-35-27(23)37-18-36-26/h2*1,6,11-12,15,17-18,21-22H,2-4,7-10,13-14,16H2,(H,35,36,37).
What are the key properties of 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 1243.25 g/mol, XLogP of 9.00, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 157441704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).