2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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

C32H36F3N9O2 — CID 67954694

IUPAC2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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(CN4CCC[C@@H]4CO)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C32H36F3N9O2/c33-32(34,35)27-12-21(17-43-9-1-2-23(43)19-45)13-28(41-27)46-25-4-10-42(11-5-25)24-14-31(15-24,6-7-36)44-18-22(16-40-44)29-26-3-8-37-30(26)39-20-38-29/h3,8,12-13,16,18,20,23-25,45H,1-2,4-6,9-11,14-15,17,19H2,(H,37,38,39)/t23-,24?,31?/m1/s1
InChIKeyWQXUGBZSZWSUTM-AUIVBKOASA-N
MW635.70 g/mol
LogP4.51
Rot. Bonds9

About 2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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-[[(2R)-2-(hydroxymethyl)pyrrolidin-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 67954694) has the molecular formula C32H36F3N9O2 and a molecular weight of 635.70 g/mol. Its IUPAC name is 2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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-[[(2R)-2-(hydroxymethyl)pyrrolidin-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 CID67954694
Molecular FormulaC32H36F3N9O2
Molecular Weight635.70 g/mol
Exact Mass635.29
IUPAC Name2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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(CN4CCC[C@@H]4CO)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C32H36F3N9O2/c33-32(34,35)27-12-21(17-43-9-1-2-23(43)19-45)13-28(41-27)46-25-4-10-42(11-5-25)24-14-31(15-24,6-7-36)44-18-22(16-40-44)29-26-3-8-37-30(26)39-20-38-29/h3,8,12-13,16,18,20,23-25,45H,1-2,4-6,9-11,14-15,17,19H2,(H,37,38,39)/t23-,24?,31?/m1/s1
InChIKeyWQXUGBZSZWSUTM-AUIVBKOASA-N
XLogP4.51
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
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-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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-[[(2R)-2-(hydroxymethyl)pyrrolidin-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-[[(2R)-2-(hydroxymethyl)pyrrolidin-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 67954694) is 2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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-[[(2R)-2-(hydroxymethyl)pyrrolidin-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-[[(2R)-2-(hydroxymethyl)pyrrolidin-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(CN4CCC[C@@H]4CO)cc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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 WQXUGBZSZWSUTM-AUIVBKOASA-N. The full InChI is InChI=1S/C32H36F3N9O2/c33-32(34,35)27-12-21(17-43-9-1-2-23(43)19-45)13-28(41-27)46-25-4-10-42(11-5-25)24-14-31(15-24,6-7-36)44-18-22(16-40-44)29-26-3-8-37-30(26)39-20-38-29/h3,8,12-13,16,18,20,23-25,45H,1-2,4-6,9-11,14-15,17,19H2,(H,37,38,39)/t23-,24?,31?/m1/s1.
What are the key properties of 2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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-[[(2R)-2-(hydroxymethyl)pyrrolidin-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 635.70 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-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 67954694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).