[5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol

C21H24F2N4O2 — CID 126733341

IUPAC[5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol
SMILESCc1cc(CN2C[C@@H](C)[C@H](n3nnc(-c4ccc(F)cc4F)c3CO)C2)c(C)o1
InChIInChI=1S/C21H24F2N4O2/c1-12-8-26(9-15-6-13(2)29-14(15)3)10-19(12)27-20(11-28)21(24-25-27)17-5-4-16(22)7-18(17)23/h4-7,12,19,28H,8-11H2,1-3H3/t12-,19-/m1/s1
InChIKeyWBKMYSHYQWSHNR-CWTRNNRKSA-N
MW402.45 g/mol
LogP3.62
Rot. Bonds5

About [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol

[5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol (PubChem CID 126733341) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol
PubChem CID126733341
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name[5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol
SMILESCc1cc(CN2C[C@@H](C)[C@H](n3nnc(-c4ccc(F)cc4F)c3CO)C2)c(C)o1
InChIInChI=1S/C21H24F2N4O2/c1-12-8-26(9-15-6-13(2)29-14(15)3)10-19(12)27-20(11-28)21(24-25-27)17-5-4-16(22)7-18(17)23/h4-7,12,19,28H,8-11H2,1-3H3/t12-,19-/m1/s1
InChIKeyWBKMYSHYQWSHNR-CWTRNNRKSA-N
XLogP3.62
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol?
The IUPAC name of [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol (CID 126733341) is [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol.
What is the SMILES notation for [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol?
The canonical SMILES for [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol is Cc1cc(CN2C[C@@H](C)[C@H](n3nnc(-c4ccc(F)cc4F)c3CO)C2)c(C)o1.
What is the InChIKey of [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol?
The InChIKey is WBKMYSHYQWSHNR-CWTRNNRKSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-12-8-26(9-15-6-13(2)29-14(15)3)10-19(12)27-20(11-28)21(24-25-27)17-5-4-16(22)7-18(17)23/h4-7,12,19,28H,8-11H2,1-3H3/t12-,19-/m1/s1.
What are the key properties of [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol?
[5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol has a molecular weight of 402.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenyl)-3-[(3S,4R)-1-[(2,5-dimethylfuran-3-yl)methyl]-4-methylpyrrolidin-3-yl]triazol-4-yl]methanol is sourced from PubChem (CID 126733341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).