2-[3-[4-[[4-[(3-hydroxyazetidin-1-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

C30H32F3N9O2 — CID 67954748

IUPAC2-[3-[4-[[4-[(3-hydroxyazetidin-1-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(CN4CC(O)C4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H32F3N9O2/c31-30(32,33)25-9-19(14-40-16-22(43)17-40)10-26(39-25)44-23-2-7-41(8-3-23)21-11-29(12-21,4-5-34)42-15-20(13-38-42)27-24-1-6-35-28(24)37-18-36-27/h1,6,9-10,13,15,18,21-23,43H,2-4,7-8,11-12,14,16-17H2,(H,35,36,37)
InChIKeyLLZWKZMRVJFITC-UHFFFAOYSA-N
MW607.64 g/mol
LogP3.73
Rot. Bonds8

About 2-[3-[4-[[4-[(3-hydroxyazetidin-1-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-[(3-hydroxyazetidin-1-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 67954748) has the molecular formula C30H32F3N9O2 and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-[3-[4-[[4-[(3-hydroxyazetidin-1-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-[(3-hydroxyazetidin-1-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 CID67954748
Molecular FormulaC30H32F3N9O2
Molecular Weight607.64 g/mol
Exact Mass607.26
IUPAC Name2-[3-[4-[[4-[(3-hydroxyazetidin-1-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(CN4CC(O)C4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H32F3N9O2/c31-30(32,33)25-9-19(14-40-16-22(43)17-40)10-26(39-25)44-23-2-7-41(8-3-23)21-11-29(12-21,4-5-34)42-15-20(13-38-42)27-24-1-6-35-28(24)37-18-36-27/h1,6,9-10,13,15,18,21-23,43H,2-4,7-8,11-12,14,16-17H2,(H,35,36,37)
InChIKeyLLZWKZMRVJFITC-UHFFFAOYSA-N
XLogP3.73
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.64
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[4-[[4-[(3-hydroxyazetidin-1-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-[(3-hydroxyazetidin-1-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-[(3-hydroxyazetidin-1-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 67954748) is 2-[3-[4-[[4-[(3-hydroxyazetidin-1-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-[(3-hydroxyazetidin-1-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-[(3-hydroxyazetidin-1-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(CN4CC(O)C4)cc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[3-[4-[[4-[(3-hydroxyazetidin-1-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 LLZWKZMRVJFITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O2/c31-30(32,33)25-9-19(14-40-16-22(43)17-40)10-26(39-25)44-23-2-7-41(8-3-23)21-11-29(12-21,4-5-34)42-15-20(13-38-42)27-24-1-6-35-28(24)37-18-36-27/h1,6,9-10,13,15,18,21-23,43H,2-4,7-8,11-12,14,16-17H2,(H,35,36,37).
What are the key properties of 2-[3-[4-[[4-[(3-hydroxyazetidin-1-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-[(3-hydroxyazetidin-1-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 607.64 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-[(3-hydroxyazetidin-1-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 67954748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).