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

C24H24F2N4O2 — CID 56944298

IUPACcyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)c(F)c1
InChIInChI=1S/C24H24F2N4O2/c1-32-18-5-7-19(22(26)11-18)17-4-6-20(21(25)10-17)23-28-27-14-30(23)13-15-8-9-29(12-15)24(31)16-2-3-16/h4-7,10-11,14-16H,2-3,8-9,12-13H2,1H3/t15-/m1/s1
InChIKeyQTIAZGZZRXRNGQ-OAHLLOKOSA-N
MW438.48 g/mol
LogP4.16
Rot. Bonds6

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

cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 56944298) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)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-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID56944298
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Namecyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)c(F)c1
InChIInChI=1S/C24H24F2N4O2/c1-32-18-5-7-19(22(26)11-18)17-4-6-20(21(25)10-17)23-28-27-14-30(23)13-15-8-9-29(12-15)24(31)16-2-3-16/h4-7,10-11,14-16H,2-3,8-9,12-13H2,1H3/t15-/m1/s1
InChIKeyQTIAZGZZRXRNGQ-OAHLLOKOSA-N
XLogP4.16
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)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-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 56944298) is cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is COc1ccc(-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-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is QTIAZGZZRXRNGQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-32-18-5-7-19(22(26)11-18)17-4-6-20(21(25)10-17)23-28-27-14-30(23)13-15-8-9-29(12-15)24(31)16-2-3-16/h4-7,10-11,14-16H,2-3,8-9,12-13H2,1H3/t15-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 438.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56944298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).