5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile

C17H18N4O2 — CID 155913982

About 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile

5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile (PubChem CID 155913982) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• PubChem CID: 155913982
• Molecular Formula: C17H18N4O2
• Molecular Weight: 310.36 g/mol
• Exact Mass: 310.14
• IUPAC Name: 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• SMILES: Cn1cc(C#N)cc1C(=O)N1C[C@@H](Cc2ccncc2)[C@H](O)C1
• InChI: InChI=1S/C17H18N4O2/c1-20-9-13(8-18)7-15(20)17(23)21-10-14(16(22)11-21)6-12-2-4-19-5-3-12/h2-5,7,9,14,16,22H,6,10-11H2,1H3/t14-,16-/m1/s1
• InChIKey: MHRALSDVSPTMJI-GDBMZVCRSA-N
• XLogP: 0.97
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.36
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?

The IUPAC name of 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile (CID 155913982) is 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile.

What is the SMILES notation for 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?

The canonical SMILES for 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1C(=O)N1C[C@@H](Cc2ccncc2)[C@H](O)C1.

What is the InChIKey of 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?

The InChIKey is MHRALSDVSPTMJI-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-20-9-13(8-18)7-15(20)17(23)21-10-14(16(22)11-21)6-12-2-4-19-5-3-12/h2-5,7,9,14,16,22H,6,10-11H2,1H3/t14-,16-/m1/s1.

What are the key properties of 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?

5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 310.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 155913982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).