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

C30H34F3N9O2 — CID 67954266

IUPAC2-[3-[4-[[4-[(3-hydroxypropylamino)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(CNCCCO)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H34F3N9O2/c31-30(32,33)25-12-20(16-35-7-1-11-43)13-26(40-25)44-23-3-9-41(10-4-23)22-14-29(15-22,5-6-34)42-18-21(17-39-42)27-24-2-8-36-28(24)38-19-37-27/h2,8,12-13,17-19,22-23,35,43H,1,3-5,7,9-11,14-16H2,(H,36,37,38)
InChIKeyNYTGJBTUQUOMMF-UHFFFAOYSA-N
MW609.66 g/mol
LogP4.02
Rot. Bonds11

About 2-[3-[4-[[4-[(3-hydroxypropylamino)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-hydroxypropylamino)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 67954266) has the molecular formula C30H34F3N9O2 and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-[3-[4-[[4-[(3-hydroxypropylamino)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-hydroxypropylamino)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 CID67954266
Molecular FormulaC30H34F3N9O2
Molecular Weight609.66 g/mol
Exact Mass609.28
IUPAC Name2-[3-[4-[[4-[(3-hydroxypropylamino)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(CNCCCO)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H34F3N9O2/c31-30(32,33)25-12-20(16-35-7-1-11-43)13-26(40-25)44-23-3-9-41(10-4-23)22-14-29(15-22,5-6-34)42-18-21(17-39-42)27-24-2-8-36-28(24)38-19-37-27/h2,8,12-13,17-19,22-23,35,43H,1,3-5,7,9-11,14-16H2,(H,36,37,38)
InChIKeyNYTGJBTUQUOMMF-UHFFFAOYSA-N
XLogP4.02
TPSA140.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[4-[[4-[(3-hydroxypropylamino)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-hydroxypropylamino)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-hydroxypropylamino)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 67954266) is 2-[3-[4-[[4-[(3-hydroxypropylamino)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-hydroxypropylamino)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-hydroxypropylamino)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(CNCCCO)cc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[3-[4-[[4-[(3-hydroxypropylamino)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 NYTGJBTUQUOMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O2/c31-30(32,33)25-12-20(16-35-7-1-11-43)13-26(40-25)44-23-3-9-41(10-4-23)22-14-29(15-22,5-6-34)42-18-21(17-39-42)27-24-2-8-36-28(24)38-19-37-27/h2,8,12-13,17-19,22-23,35,43H,1,3-5,7,9-11,14-16H2,(H,36,37,38).
What are the key properties of 2-[3-[4-[[4-[(3-hydroxypropylamino)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-hydroxypropylamino)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 609.66 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-[(3-hydroxypropylamino)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 67954266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).