4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile

C32H34F2N4O — CID 149147248

IUPAC4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H]3C[C@H](C[C@@H]4CCCC[C@H]4Nc4cc(-c5ccc(OC(F)F)cc5)ccn4)[C@H]2C3)cc1
InChIInChI=1S/C32H34F2N4O/c33-32(34)39-28-11-7-23(8-12-28)24-13-14-36-31(18-24)37-29-4-2-1-3-25(29)17-26-15-22-16-30(26)38(20-22)27-9-5-21(19-35)6-10-27/h5-14,18,22,25-26,29-30,32H,1-4,15-17,20H2,(H,36,37)/t22-,25+,26-,29-,30-/m1/s1
InChIKeyRKSOFCDDOVRORS-WQNVIIDGSA-N
MW528.65 g/mol
LogP7.50
Rot. Bonds8

About 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile

4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile (PubChem CID 149147248) has the molecular formula C32H34F2N4O and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile
PubChem CID149147248
Molecular FormulaC32H34F2N4O
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Name4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H]3C[C@H](C[C@@H]4CCCC[C@H]4Nc4cc(-c5ccc(OC(F)F)cc5)ccn4)[C@H]2C3)cc1
InChIInChI=1S/C32H34F2N4O/c33-32(34)39-28-11-7-23(8-12-28)24-13-14-36-31(18-24)37-29-4-2-1-3-25(29)17-26-15-22-16-30(26)38(20-22)27-9-5-21(19-35)6-10-27/h5-14,18,22,25-26,29-30,32H,1-4,15-17,20H2,(H,36,37)/t22-,25+,26-,29-,30-/m1/s1
InChIKeyRKSOFCDDOVRORS-WQNVIIDGSA-N
XLogP7.50
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile?
The IUPAC name of 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile (CID 149147248) is 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile?
The canonical SMILES for 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile is N#Cc1ccc(N2C[C@@H]3C[C@H](C[C@@H]4CCCC[C@H]4Nc4cc(-c5ccc(OC(F)F)cc5)ccn4)[C@H]2C3)cc1.
What is the InChIKey of 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile?
The InChIKey is RKSOFCDDOVRORS-WQNVIIDGSA-N. The full InChI is InChI=1S/C32H34F2N4O/c33-32(34)39-28-11-7-23(8-12-28)24-13-14-36-31(18-24)37-29-4-2-1-3-25(29)17-26-15-22-16-30(26)38(20-22)27-9-5-21(19-35)6-10-27/h5-14,18,22,25-26,29-30,32H,1-4,15-17,20H2,(H,36,37)/t22-,25+,26-,29-,30-/m1/s1.
What are the key properties of 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile?
4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile has a molecular weight of 528.65 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile is sourced from PubChem (CID 149147248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).