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

C17H18N4O2 — CID 155913982

IUPAC5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1C[C@@H](Cc2ccncc2)[C@H](O)C1
InChIInChI=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
InChIKeyMHRALSDVSPTMJI-GDBMZVCRSA-N
MW310.36 g/mol
LogP0.97
Rot. Bonds3

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 Name5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
PubChem CID155913982
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1C[C@@H](Cc2ccncc2)[C@H](O)C1
InChIInChI=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
InChIKeyMHRALSDVSPTMJI-GDBMZVCRSA-N
XLogP0.97
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).