4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile

C31H36F3N7O3 — CID 175714040

IUPAC4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCCCOCC(F)(F)F)nc2)cc1
InChIInChI=1S/C31H36F3N7O3/c32-31(33,34)20-42-12-1-13-44-29-28(38-30-36-15-23(16-37-30)22-4-2-21(14-35)3-5-22)17-40(39-29)24-6-8-25(9-7-24)41-26-10-11-27(41)19-43-18-26/h2-5,15-17,24-27H,1,6-13,18-20H2,(H,36,37,38)/t24?,25?,26-,27+
InChIKeyUMYYLNUKGRBRCL-LEABRGHYSA-N
MW611.67 g/mol
LogP5.65
Rot. Bonds11

About 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile

4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile (PubChem CID 175714040) has the molecular formula C31H36F3N7O3 and a molecular weight of 611.67 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile
PubChem CID175714040
Molecular FormulaC31H36F3N7O3
Molecular Weight611.67 g/mol
Exact Mass611.28
IUPAC Name4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCCCOCC(F)(F)F)nc2)cc1
InChIInChI=1S/C31H36F3N7O3/c32-31(33,34)20-42-12-1-13-44-29-28(38-30-36-15-23(16-37-30)22-4-2-21(14-35)3-5-22)17-40(39-29)24-6-8-25(9-7-24)41-26-10-11-27(41)19-43-18-26/h2-5,15-17,24-27H,1,6-13,18-20H2,(H,36,37,38)/t24?,25?,26-,27+
InChIKeyUMYYLNUKGRBRCL-LEABRGHYSA-N
XLogP5.65
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile (CID 175714040) is 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile is N#Cc1ccc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCCCOCC(F)(F)F)nc2)cc1.
What is the InChIKey of 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile?
The InChIKey is UMYYLNUKGRBRCL-LEABRGHYSA-N. The full InChI is InChI=1S/C31H36F3N7O3/c32-31(33,34)20-42-12-1-13-44-29-28(38-30-36-15-23(16-37-30)22-4-2-21(14-35)3-5-22)17-40(39-29)24-6-8-25(9-7-24)41-26-10-11-27(41)19-43-18-26/h2-5,15-17,24-27H,1,6-13,18-20H2,(H,36,37,38)/t24?,25?,26-,27+.
What are the key properties of 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile?
4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile has a molecular weight of 611.67 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 175714040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).