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

C29H32F3N9O — CID 67954267

IUPAC2-[3-[4-[[4-(ethylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCCNCc1cc(OC2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C29H32F3N9O/c1-2-34-15-19-11-24(29(30,31)32)39-25(12-19)42-22-4-9-40(10-5-22)21-13-28(14-21,6-7-33)41-17-20(16-38-41)26-23-3-8-35-27(23)37-18-36-26/h3,8,11-12,16-18,21-22,34H,2,4-6,9-10,13-15H2,1H3,(H,35,36,37)
InChIKeyPPNYZKSTACOUHI-UHFFFAOYSA-N
MW579.63 g/mol
LogP4.66
Rot. Bonds9

About 2-[3-[4-[[4-(ethylaminomethyl)-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-(ethylaminomethyl)-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 67954267) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is 2-[3-[4-[[4-(ethylaminomethyl)-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-(ethylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID67954267
Molecular FormulaC29H32F3N9O
Molecular Weight579.63 g/mol
Exact Mass579.27
IUPAC Name2-[3-[4-[[4-(ethylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCCNCc1cc(OC2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C29H32F3N9O/c1-2-34-15-19-11-24(29(30,31)32)39-25(12-19)42-22-4-9-40(10-5-22)21-13-28(14-21,6-7-33)41-17-20(16-38-41)26-23-3-8-35-27(23)37-18-36-26/h3,8,11-12,16-18,21-22,34H,2,4-6,9-10,13-15H2,1H3,(H,35,36,37)
InChIKeyPPNYZKSTACOUHI-UHFFFAOYSA-N
XLogP4.66
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-[[4-(ethylaminomethyl)-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-(ethylaminomethyl)-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-(ethylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67954267) is 2-[3-[4-[[4-(ethylaminomethyl)-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-(ethylaminomethyl)-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-(ethylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is CCNCc1cc(OC2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[4-[[4-(ethylaminomethyl)-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 PPNYZKSTACOUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O/c1-2-34-15-19-11-24(29(30,31)32)39-25(12-19)42-22-4-9-40(10-5-22)21-13-28(14-21,6-7-33)41-17-20(16-38-41)26-23-3-8-35-27(23)37-18-36-26/h3,8,11-12,16-18,21-22,34H,2,4-6,9-10,13-15H2,1H3,(H,35,36,37).
What are the key properties of 2-[3-[4-[[4-(ethylaminomethyl)-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-(ethylaminomethyl)-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 579.63 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-(ethylaminomethyl)-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 67954267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).