2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile

C17H21FN4O2 — CID 120955135

IUPAC2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile
SMILESCOCCN1C(=O)N[C@@H]2CN(Cc3cc(F)ccc3C#N)CC[C@@H]21
InChIInChI=1S/C17H21FN4O2/c1-24-7-6-22-16-4-5-21(11-15(16)20-17(22)23)10-13-8-14(18)3-2-12(13)9-19/h2-3,8,15-16H,4-7,10-11H2,1H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyQNQGOABHROJCRQ-CVEARBPZSA-N
MW332.38 g/mol
LogP1.31
Rot. Bonds5

About 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile

2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile (PubChem CID 120955135) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile
PubChem CID120955135
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile
SMILESCOCCN1C(=O)N[C@@H]2CN(Cc3cc(F)ccc3C#N)CC[C@@H]21
InChIInChI=1S/C17H21FN4O2/c1-24-7-6-22-16-4-5-21(11-15(16)20-17(22)23)10-13-8-14(18)3-2-12(13)9-19/h2-3,8,15-16H,4-7,10-11H2,1H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyQNQGOABHROJCRQ-CVEARBPZSA-N
XLogP1.31
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile (CID 120955135) is 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile is COCCN1C(=O)N[C@@H]2CN(Cc3cc(F)ccc3C#N)CC[C@@H]21.
What is the InChIKey of 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is QNQGOABHROJCRQ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-24-7-6-22-16-4-5-21(11-15(16)20-17(22)23)10-13-8-14(18)3-2-12(13)9-19/h2-3,8,15-16H,4-7,10-11H2,1H3,(H,20,23)/t15-,16+/m1/s1.
What are the key properties of 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile?
2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 332.38 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 120955135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).