2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C32H36F3N9O2 — CID 71257766

IUPAC2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCC(Oc3cc(CN4CCC(O)CC4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C32H36F3N9O2/c33-32(34,35)27-13-21(16-42-11-6-24(45)7-12-42)14-28(41-27)46-25-3-1-23(2-4-25)43-18-31(19-43,8-9-36)44-17-22(15-40-44)29-26-5-10-37-30(26)39-20-38-29/h5,10,13-15,17,20,23-25,45H,1-4,6-8,11-12,16,18-19H2,(H,37,38,39)
InChIKeyVZMYPNLFFMHXFS-UHFFFAOYSA-N
MW635.70 g/mol
LogP4.51
Rot. Bonds8

About 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 71257766) has the molecular formula C32H36F3N9O2 and a molecular weight of 635.70 g/mol. Its IUPAC name is 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID71257766
Molecular FormulaC32H36F3N9O2
Molecular Weight635.70 g/mol
Exact Mass635.29
IUPAC Name2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCC(Oc3cc(CN4CCC(O)CC4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C32H36F3N9O2/c33-32(34,35)27-13-21(16-42-11-6-24(45)7-12-42)14-28(41-27)46-25-3-1-23(2-4-25)43-18-31(19-43,8-9-36)44-17-22(15-40-44)29-26-5-10-37-30(26)39-20-38-29/h5,10,13-15,17,20,23-25,45H,1-4,6-8,11-12,16,18-19H2,(H,37,38,39)
InChIKeyVZMYPNLFFMHXFS-UHFFFAOYSA-N
XLogP4.51
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.70
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 71257766) is 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-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-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCC(Oc3cc(CN4CCC(O)CC4)cc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is VZMYPNLFFMHXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2/c33-32(34,35)27-13-21(16-42-11-6-24(45)7-12-42)14-28(41-27)46-25-3-1-23(2-4-25)43-18-31(19-43,8-9-36)44-17-22(15-40-44)29-26-5-10-37-30(26)39-20-38-29/h5,10,13-15,17,20,23-25,45H,1-4,6-8,11-12,16,18-19H2,(H,37,38,39).
What are the key properties of 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 635.70 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 71257766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).