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

C17H20F2N4O — CID 128979514

IUPAC3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H20F2N4O/c1-24-14-7-15(17-20-16(21-22-17)11-2-3-11)23(9-14)8-10-4-12(18)6-13(19)5-10/h4-6,11,14-15H,2-3,7-9H2,1H3,(H,20,21,22)/t14-,15+/m1/s1
InChIKeyKHBJTIWEFFBQEW-CABCVRRESA-N
MW334.37 g/mol
LogP2.92
Rot. Bonds5

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

3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128979514) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128979514
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H20F2N4O/c1-24-14-7-15(17-20-16(21-22-17)11-2-3-11)23(9-14)8-10-4-12(18)6-13(19)5-10/h4-6,11,14-15H,2-3,7-9H2,1H3,(H,20,21,22)/t14-,15+/m1/s1
InChIKeyKHBJTIWEFFBQEW-CABCVRRESA-N
XLogP2.92
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128979514) is 3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is KHBJTIWEFFBQEW-CABCVRRESA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-24-14-7-15(17-20-16(21-22-17)11-2-3-11)23(9-14)8-10-4-12(18)6-13(19)5-10/h4-6,11,14-15H,2-3,7-9H2,1H3,(H,20,21,22)/t14-,15+/m1/s1.
What are the key properties of 3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 334.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128979514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).