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

C31H34F3N9O2 — CID 67954521

IUPAC2-[3-[4-[[4-(morpholin-4-ylmethyl)-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(CN4CCOCC4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C31H34F3N9O2/c32-31(33,34)26-13-21(18-41-9-11-44-12-10-41)14-27(40-26)45-24-2-7-42(8-3-24)23-15-30(16-23,4-5-35)43-19-22(17-39-43)28-25-1-6-36-29(25)38-20-37-28/h1,6,13-14,17,19-20,23-24H,2-4,7-12,15-16,18H2,(H,36,37,38)
InChIKeyDIXVZAKERRVJFX-UHFFFAOYSA-N
MW621.67 g/mol
LogP4.38
Rot. Bonds8

About 2-[3-[4-[[4-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 67954521) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 2-[3-[4-[[4-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID67954521
Molecular FormulaC31H34F3N9O2
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC Name2-[3-[4-[[4-(morpholin-4-ylmethyl)-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(CN4CCOCC4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C31H34F3N9O2/c32-31(33,34)26-13-21(18-41-9-11-44-12-10-41)14-27(40-26)45-24-2-7-42(8-3-24)23-15-30(16-23,4-5-35)43-19-22(17-39-43)28-25-1-6-36-29(25)38-20-37-28/h1,6,13-14,17,19-20,23-24H,2-4,7-12,15-16,18H2,(H,36,37,38)
InChIKeyDIXVZAKERRVJFX-UHFFFAOYSA-N
XLogP4.38
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.67
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[4-[[4-(morpholin-4-ylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67954521) is 2-[3-[4-[[4-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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(CN4CCOCC4)cc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[3-[4-[[4-(morpholin-4-ylmethyl)-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 DIXVZAKERRVJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2/c32-31(33,34)26-13-21(18-41-9-11-44-12-10-41)14-27(40-26)45-24-2-7-42(8-3-24)23-15-30(16-23,4-5-35)43-19-22(17-39-43)28-25-1-6-36-29(25)38-20-37-28/h1,6,13-14,17,19-20,23-24H,2-4,7-12,15-16,18H2,(H,36,37,38).
What are the key properties of 2-[3-[4-[[4-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 621.67 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-(morpholin-4-ylmethyl)-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 67954521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).