6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile

C21H21F2N5O2 — CID 167423712

IUPAC6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C(F)(F)CCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)cn2)ccn1
InChIInChI=1S/C21H21F2N5O2/c1-30-19-8-15(5-7-25-19)21(22,23)6-4-20(29)28-13-16-9-17(28)12-27(16)18-3-2-14(10-24)11-26-18/h2-3,5,7-8,11,16-17H,4,6,9,12-13H2,1H3/t16-,17-/m0/s1
InChIKeyMTAMIMRXFBPRSX-IRXDYDNUSA-N
MW413.43 g/mol
LogP2.72
Rot. Bonds6

About 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile

6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile (PubChem CID 167423712) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
PubChem CID167423712
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
SMILESCOc1cc(C(F)(F)CCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)cn2)ccn1
InChIInChI=1S/C21H21F2N5O2/c1-30-19-8-15(5-7-25-19)21(22,23)6-4-20(29)28-13-16-9-17(28)12-27(16)18-3-2-14(10-24)11-26-18/h2-3,5,7-8,11,16-17H,4,6,9,12-13H2,1H3/t16-,17-/m0/s1
InChIKeyMTAMIMRXFBPRSX-IRXDYDNUSA-N
XLogP2.72
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
CID 170219955
6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156724288
6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
CID 159821237
6-[(1R,4R)-5-[3-[(4-oxo-7-pyridin-3-yl-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
CID 169219479
6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
CID 162647382
6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene
CID 169220249
6-[4-(2-methoxy-4-pyridinyl)-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
CID 139022978
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155852896
6-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95303369
6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 99621967
6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 74241541

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile (CID 167423712) is 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile is COc1cc(C(F)(F)CCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)cn2)ccn1.
What is the InChIKey of 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?
The InChIKey is MTAMIMRXFBPRSX-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-30-19-8-15(5-7-25-19)21(22,23)6-4-20(29)28-13-16-9-17(28)12-27(16)18-3-2-14(10-24)11-26-18/h2-3,5,7-8,11,16-17H,4,6,9,12-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?
6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile has a molecular weight of 413.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167423712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).