4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile

C18H20FN5O — CID 128982750

IUPAC4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C18H20FN5O/c1-25-14-7-16(18-21-17(22-23-18)12-4-5-12)24(10-14)9-11-2-3-13(8-20)15(19)6-11/h2-3,6,12,14,16H,4-5,7,9-10H2,1H3,(H,21,22,23)/t14-,16+/m1/s1
InChIKeyKOZJHVOKDUBTNW-ZBFHGGJFSA-N
MW341.39 g/mol
LogP2.65
Rot. Bonds5

About 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile

4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 128982750) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID128982750
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C18H20FN5O/c1-25-14-7-16(18-21-17(22-23-18)12-4-5-12)24(10-14)9-11-2-3-13(8-20)15(19)6-11/h2-3,6,12,14,16H,4-5,7,9-10H2,1H3,(H,21,22,23)/t14-,16+/m1/s1
InChIKeyKOZJHVOKDUBTNW-ZBFHGGJFSA-N
XLogP2.65
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile (CID 128982750) is 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2ccc(C#N)c(F)c2)C1.
What is the InChIKey of 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is KOZJHVOKDUBTNW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-25-14-7-16(18-21-17(22-23-18)12-4-5-12)24(10-14)9-11-2-3-13(8-20)15(19)6-11/h2-3,6,12,14,16H,4-5,7,9-10H2,1H3,(H,21,22,23)/t14-,16+/m1/s1.
What are the key properties of 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile?
4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 341.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 128982750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).