2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

C22H21F3N4O2 — CID 121417346

IUPAC2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4OCC(F)(F)F)C[C@@H]32)c1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)14-31-19-4-2-1-3-17(19)21(30)28-9-6-16-7-10-29(18(16)13-28)20-11-15(12-26)5-8-27-20/h1-5,8,11,16,18H,6-7,9-10,13-14H2/t16-,18-/m0/s1
InChIKeyQKICVCYFNZYDKT-WMZOPIPTSA-N
MW430.43 g/mol
LogP3.64
Rot. Bonds4

About 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (PubChem CID 121417346) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
PubChem CID121417346
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4OCC(F)(F)F)C[C@@H]32)c1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)14-31-19-4-2-1-3-17(19)21(30)28-9-6-16-7-10-29(18(16)13-28)20-11-15(12-26)5-8-27-20/h1-5,8,11,16,18H,6-7,9-10,13-14H2/t16-,18-/m0/s1
InChIKeyQKICVCYFNZYDKT-WMZOPIPTSA-N
XLogP3.64
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417253
2-[(3aR,7aR)-6-(2-ethoxypyridine-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417374
2-[(3aS,7aS)-6-(3-pyrazol-1-ylpyrazine-2-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417381
[(3S)-3-aminopiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 166451673
1-(4-cyano-2-pyridinyl)-4-methylpiperidine-2-carboxylic acid
CID 114422351
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-4-carbonitrile
CID 43620425
2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile
CID 128964348
[5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67116631
[5-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67116628
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 129485184
[(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121417329

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (CID 121417346) is 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4OCC(F)(F)F)C[C@@H]32)c1.
What is the InChIKey of 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The InChIKey is QKICVCYFNZYDKT-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)14-31-19-4-2-1-3-17(19)21(30)28-9-6-16-7-10-29(18(16)13-28)20-11-15(12-26)5-8-27-20/h1-5,8,11,16,18H,6-7,9-10,13-14H2/t16-,18-/m0/s1.
What are the key properties of 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile has a molecular weight of 430.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 121417346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).