cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

C24H24F2N4O — CID 56944301

IUPACcyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)c(F)c1
InChIInChI=1S/C24H24F2N4O/c1-15-2-6-19(21(25)10-15)18-5-7-20(22(26)11-18)23-28-27-14-30(23)13-16-8-9-29(12-16)24(31)17-3-4-17/h2,5-7,10-11,14,16-17H,3-4,8-9,12-13H2,1H3/t16-/m1/s1
InChIKeyQBYWTRQNNBKCCT-MRXNPFEDSA-N
MW422.48 g/mol
LogP4.46
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 56944301) has the molecular formula C24H24F2N4O and a molecular weight of 422.48 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID56944301
Molecular FormulaC24H24F2N4O
Molecular Weight422.48 g/mol
Exact Mass422.19
IUPAC Namecyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)c(F)c1
InChIInChI=1S/C24H24F2N4O/c1-15-2-6-19(21(25)10-15)18-5-7-20(22(26)11-18)23-28-27-14-30(23)13-16-8-9-29(12-16)24(31)17-3-4-17/h2,5-7,10-11,14,16-17H,3-4,8-9,12-13H2,1H3/t16-/m1/s1
InChIKeyQBYWTRQNNBKCCT-MRXNPFEDSA-N
XLogP4.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 56944301) is cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)c(F)c1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is QBYWTRQNNBKCCT-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24F2N4O/c1-15-2-6-19(21(25)10-15)18-5-7-20(22(26)11-18)23-28-27-14-30(23)13-16-8-9-29(12-16)24(31)17-3-4-17/h2,5-7,10-11,14,16-17H,3-4,8-9,12-13H2,1H3/t16-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 422.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56944301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).