2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C29H31F3N8O2 — CID 67968351

IUPAC2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCC(C)(O)c1cc(ON2CCN(C3CC(CC#N)(n4cc(-c5ccnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N8O2/c1-27(2,41)20-13-24(29(30,31)32)37-25(14-20)42-39-11-9-38(10-12-39)21-15-28(16-21,5-6-33)40-18-19(17-36-40)22-3-7-34-26-23(22)4-8-35-26/h3-4,7-8,13-14,17-18,21,41H,5,9-12,15-16H2,1-2H3,(H,34,35)
InChIKeyGNNGGDPBZPVZTK-UHFFFAOYSA-N
MW580.62 g/mol
LogP4.45
Rot. Bonds7

About 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 67968351) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID67968351
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCC(C)(O)c1cc(ON2CCN(C3CC(CC#N)(n4cc(-c5ccnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N8O2/c1-27(2,41)20-13-24(29(30,31)32)37-25(14-20)42-39-11-9-38(10-12-39)21-15-28(16-21,5-6-33)40-18-19(17-36-40)22-3-7-34-26-23(22)4-8-35-26/h3-4,7-8,13-14,17-18,21,41H,5,9-12,15-16H2,1-2H3,(H,34,35)
InChIKeyGNNGGDPBZPVZTK-UHFFFAOYSA-N
XLogP4.45
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67968351) is 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is CC(C)(O)c1cc(ON2CCN(C3CC(CC#N)(n4cc(-c5ccnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is GNNGGDPBZPVZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-27(2,41)20-13-24(29(30,31)32)37-25(14-20)42-39-11-9-38(10-12-39)21-15-28(16-21,5-6-33)40-18-19(17-36-40)22-3-7-34-26-23(22)4-8-35-26/h3-4,7-8,13-14,17-18,21,41H,5,9-12,15-16H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 580.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 67968351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).