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

C21H23N5O2 — CID 121417374

IUPAC2-[(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
SMILESCCOc1ncccc1C(=O)N1CC[C@H]2CCN(c3cc(C#N)ccn3)[C@H]2C1
InChIInChI=1S/C21H23N5O2/c1-2-28-20-17(4-3-8-24-20)21(27)25-10-6-16-7-11-26(18(16)14-25)19-12-15(13-22)5-9-23-19/h3-5,8-9,12,16,18H,2,6-7,10-11,14H2,1H3/t16-,18-/m0/s1
InChIKeyZUCUVYDRRFMMTR-WMZOPIPTSA-N
MW377.45 g/mol
LogP2.49
Rot. Bonds4

About 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

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 (PubChem CID 121417374) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID121417374
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[(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
SMILESCCOc1ncccc1C(=O)N1CC[C@H]2CCN(c3cc(C#N)ccn3)[C@H]2C1
InChIInChI=1S/C21H23N5O2/c1-2-28-20-17(4-3-8-24-20)21(27)25-10-6-16-7-11-26(18(16)14-25)19-12-15(13-22)5-9-23-19/h3-5,8-9,12,16,18H,2,6-7,10-11,14H2,1H3/t16-,18-/m0/s1
InChIKeyZUCUVYDRRFMMTR-WMZOPIPTSA-N
XLogP2.49
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
3-[1-(2-ethoxypyridine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626812
4-[[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155504197
(2-ethoxy-3-pyridinyl)-(3-phenylazepan-1-yl)methanone
CID 121146196
(2-ethoxy-3-pyridinyl)-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 124949318
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 129355268
(2-ethoxy-3-pyridinyl)-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 125006022
(4aS,8aR)-1-butyl-6-(2-ethoxypyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908673
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 70780005
(2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121147136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ncccc1C(=O)N1CC[C@H]2CCN(c3cc(C#N)ccn3)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is ZUCUVYDRRFMMTR-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-28-20-17(4-3-8-24-20)21(27)25-10-6-16-7-11-26(18(16)14-25)19-12-15(13-22)5-9-23-19/h3-5,8-9,12,16,18H,2,6-7,10-11,14H2,1H3/t16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 377.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121417374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).