(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile

C24H33FN4O — CID 153269711

IUPAC(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
SMILESCN(C)C1CCCN(c2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C1
InChIInChI=1S/C24H33FN4O/c1-28(2)21-4-3-9-29(15-21)20-8-6-17(22(25)13-20)10-16(14-26)11-23(30)24-18-5-7-19(12-18)27-24/h6,8,13,16,18-19,21,24,27H,3-5,7,9-12,15H2,1-2H3/t16-,18+,19-,21?,24+/m1/s1
InChIKeyWWWPAUKPGJFCCL-PEVBKWRVSA-N
MW412.55 g/mol
LogP3.14
Rot. Bonds7

About (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile

(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile (PubChem CID 153269711) has the molecular formula C24H33FN4O and a molecular weight of 412.55 g/mol. Its IUPAC name is (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
PubChem CID153269711
Molecular FormulaC24H33FN4O
Molecular Weight412.55 g/mol
Exact Mass412.26
IUPAC Name(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
SMILESCN(C)C1CCCN(c2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C1
InChIInChI=1S/C24H33FN4O/c1-28(2)21-4-3-9-29(15-21)20-8-6-17(22(25)13-20)10-16(14-26)11-23(30)24-18-5-7-19(12-18)27-24/h6,8,13,16,18-19,21,24,27H,3-5,7,9-12,15H2,1-2H3/t16-,18+,19-,21?,24+/m1/s1
InChIKeyWWWPAUKPGJFCCL-PEVBKWRVSA-N
XLogP3.14
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile?
The IUPAC name of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile (CID 153269711) is (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile?
The canonical SMILES for (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile is CN(C)C1CCCN(c2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C1.
What is the InChIKey of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile?
The InChIKey is WWWPAUKPGJFCCL-PEVBKWRVSA-N. The full InChI is InChI=1S/C24H33FN4O/c1-28(2)21-4-3-9-29(15-21)20-8-6-17(22(25)13-20)10-16(14-26)11-23(30)24-18-5-7-19(12-18)27-24/h6,8,13,16,18-19,21,24,27H,3-5,7,9-12,15H2,1-2H3/t16-,18+,19-,21?,24+/m1/s1.
What are the key properties of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile?
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile has a molecular weight of 412.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 153269711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).