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

C31H36F3N9O — CID 67954343

IUPAC2-[3-[4-[[4-[(tert-butylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCC(C)(C)NCc1cc(OC2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C31H36F3N9O/c1-29(2,3)39-16-20-12-25(31(32,33)34)41-26(13-20)44-23-5-10-42(11-6-23)22-14-30(15-22,7-8-35)43-18-21(17-40-43)27-24-4-9-36-28(24)38-19-37-27/h4,9,12-13,17-19,22-23,39H,5-7,10-11,14-16H2,1-3H3,(H,36,37,38)
InChIKeyONHXPSXZUYDGQV-UHFFFAOYSA-N
MW607.69 g/mol
LogP5.44
Rot. Bonds8

About 2-[3-[4-[[4-[(tert-butylamino)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-[(tert-butylamino)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 67954343) has the molecular formula C31H36F3N9O and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-[3-[4-[[4-[(tert-butylamino)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-[(tert-butylamino)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 CID67954343
Molecular FormulaC31H36F3N9O
Molecular Weight607.69 g/mol
Exact Mass607.30
IUPAC Name2-[3-[4-[[4-[(tert-butylamino)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCC(C)(C)NCc1cc(OC2CCN(C3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C31H36F3N9O/c1-29(2,3)39-16-20-12-25(31(32,33)34)41-26(13-20)44-23-5-10-42(11-6-23)22-14-30(15-22,7-8-35)43-18-21(17-40-43)27-24-4-9-36-28(24)38-19-37-27/h4,9,12-13,17-19,22-23,39H,5-7,10-11,14-16H2,1-3H3,(H,36,37,38)
InChIKeyONHXPSXZUYDGQV-UHFFFAOYSA-N
XLogP5.44
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-[[4-[(tert-butylamino)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-[(tert-butylamino)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-[(tert-butylamino)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 67954343) is 2-[3-[4-[[4-[(tert-butylamino)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-[(tert-butylamino)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-[(tert-butylamino)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 CC(C)(C)NCc1cc(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-[(tert-butylamino)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 ONHXPSXZUYDGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N9O/c1-29(2,3)39-16-20-12-25(31(32,33)34)41-26(13-20)44-23-5-10-42(11-6-23)22-14-30(15-22,7-8-35)43-18-21(17-40-43)27-24-4-9-36-28(24)38-19-37-27/h4,9,12-13,17-19,22-23,39H,5-7,10-11,14-16H2,1-3H3,(H,36,37,38).
What are the key properties of 2-[3-[4-[[4-[(tert-butylamino)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-[(tert-butylamino)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 607.69 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-[(tert-butylamino)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 67954343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).