(2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile

C29H35FN4O3S — CID 148838245

IUPAC(2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile
SMILESCN1CCCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)CC(=O)C4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1
InChIInChI=1S/C29H35FN4O3S/c1-33-11-2-12-34(14-13-33)38(36,37)26-9-6-21(7-10-26)22-3-4-23(27(30)18-22)15-20(19-31)16-28(35)29-24-5-8-25(17-24)32-29/h3-4,6-7,9-10,18,20,24-25,29,32H,2,5,8,11-17H2,1H3/t20-,24+,25-,29?/m1/s1
InChIKeyOVADDEPOPBUZQP-FFZYTDDLSA-N
MW538.69 g/mol
LogP3.60
Rot. Bonds8

About (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile

(2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile (PubChem CID 148838245) has the molecular formula C29H35FN4O3S and a molecular weight of 538.69 g/mol. Its IUPAC name is (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile
PubChem CID148838245
Molecular FormulaC29H35FN4O3S
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name(2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile
SMILESCN1CCCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)CC(=O)C4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1
InChIInChI=1S/C29H35FN4O3S/c1-33-11-2-12-34(14-13-33)38(36,37)26-9-6-21(7-10-26)22-3-4-23(27(30)18-22)15-20(19-31)16-28(35)29-24-5-8-25(17-24)32-29/h3-4,6-7,9-10,18,20,24-25,29,32H,2,5,8,11-17H2,1H3/t20-,24+,25-,29?/m1/s1
InChIKeyOVADDEPOPBUZQP-FFZYTDDLSA-N
XLogP3.60
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile with MolForge

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430700
4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
CID 147234838
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
CID 146794846
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90443250
(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
4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile
CID 159190424
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149421471
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-oxobutanenitrile;tert-butyl (1R,3S,4S)-3-[(3R)-4-(4-bromo-2-fluorophenyl)-3-cyanobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 159417449
(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276323
N-[1-cyano-2-[2-fluoro-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123792789
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430873
N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123941550

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile?
The IUPAC name of (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile (CID 148838245) is (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile?
The canonical SMILES for (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile is CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)CC(=O)C4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1.
What is the InChIKey of (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile?
The InChIKey is OVADDEPOPBUZQP-FFZYTDDLSA-N. The full InChI is InChI=1S/C29H35FN4O3S/c1-33-11-2-12-34(14-13-33)38(36,37)26-9-6-21(7-10-26)22-3-4-23(27(30)18-22)15-20(19-31)16-28(35)29-24-5-8-25(17-24)32-29/h3-4,6-7,9-10,18,20,24-25,29,32H,2,5,8,11-17H2,1H3/t20-,24+,25-,29?/m1/s1.
What are the key properties of (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile?
(2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile has a molecular weight of 538.69 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 148838245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).