2-[1-[4-[[4-[[(3S)-3-hydroxypyrrolidin-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

C31H34F3N9O2 — CID 71257290

IUPAC2-[1-[4-[[4-[[(3S)-3-hydroxypyrrolidin-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(CN4CC[C@H](O)C4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C31H34F3N9O2/c32-31(33,34)26-11-20(14-41-10-6-23(44)16-41)12-27(40-26)45-24-3-1-22(2-4-24)42-17-30(18-42,7-8-35)43-15-21(13-39-43)28-25-5-9-36-29(25)38-19-37-28/h5,9,11-13,15,19,22-24,44H,1-4,6-7,10,14,16-18H2,(H,36,37,38)/t22?,23-,24?/m0/s1
InChIKeyUMIFYBHMXIAHSA-WLXPTCNVSA-N
MW621.67 g/mol
LogP4.12
Rot. Bonds8

About 2-[1-[4-[[4-[[(3S)-3-hydroxypyrrolidin-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-[[(3S)-3-hydroxypyrrolidin-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 71257290) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 2-[1-[4-[[4-[[(3S)-3-hydroxypyrrolidin-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-[[(3S)-3-hydroxypyrrolidin-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 CID71257290
Molecular FormulaC31H34F3N9O2
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC Name2-[1-[4-[[4-[[(3S)-3-hydroxypyrrolidin-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(CN4CC[C@H](O)C4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C31H34F3N9O2/c32-31(33,34)26-11-20(14-41-10-6-23(44)16-41)12-27(40-26)45-24-3-1-22(2-4-24)42-17-30(18-42,7-8-35)43-15-21(13-39-43)28-25-5-9-36-29(25)38-19-37-28/h5,9,11-13,15,19,22-24,44H,1-4,6-7,10,14,16-18H2,(H,36,37,38)/t22?,23-,24?/m0/s1
InChIKeyUMIFYBHMXIAHSA-WLXPTCNVSA-N
XLogP4.12
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[4-[[4-[[(3S)-3-hydroxypyrrolidin-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-[[(3S)-3-hydroxypyrrolidin-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-[[(3S)-3-hydroxypyrrolidin-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 71257290) is 2-[1-[4-[[4-[[(3S)-3-hydroxypyrrolidin-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-[[(3S)-3-hydroxypyrrolidin-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-[[(3S)-3-hydroxypyrrolidin-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(CN4CC[C@H](O)C4)cc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[1-[4-[[4-[[(3S)-3-hydroxypyrrolidin-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 UMIFYBHMXIAHSA-WLXPTCNVSA-N. The full InChI is InChI=1S/C31H34F3N9O2/c32-31(33,34)26-11-20(14-41-10-6-23(44)16-41)12-27(40-26)45-24-3-1-22(2-4-24)42-17-30(18-42,7-8-35)43-15-21(13-39-43)28-25-5-9-36-29(25)38-19-37-28/h5,9,11-13,15,19,22-24,44H,1-4,6-7,10,14,16-18H2,(H,36,37,38)/t22?,23-,24?/m0/s1.
What are the key properties of 2-[1-[4-[[4-[[(3S)-3-hydroxypyrrolidin-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-[[(3S)-3-hydroxypyrrolidin-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 621.67 g/mol, XLogP of 4.12, 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-[[(3S)-3-hydroxypyrrolidin-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 71257290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).