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

C25H27FN4O2 — CID 56944302

IUPACcyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)ccc1C
InChIInChI=1S/C25H27FN4O2/c1-16-3-4-20(12-23(16)32-2)19-7-8-21(22(26)11-19)24-28-27-15-30(24)14-17-9-10-29(13-17)25(31)18-5-6-18/h3-4,7-8,11-12,15,17-18H,5-6,9-10,13-14H2,1-2H3/t17-/m1/s1
InChIKeyMDWGTCHXXMFVKS-QGZVFWFLSA-N
MW434.52 g/mol
LogP4.33
Rot. Bonds6

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

cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 56944302) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID56944302
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Namecyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)ccc1C
InChIInChI=1S/C25H27FN4O2/c1-16-3-4-20(12-23(16)32-2)19-7-8-21(22(26)11-19)24-28-27-15-30(24)14-17-9-10-29(13-17)25(31)18-5-6-18/h3-4,7-8,11-12,15,17-18H,5-6,9-10,13-14H2,1-2H3/t17-/m1/s1
InChIKeyMDWGTCHXXMFVKS-QGZVFWFLSA-N
XLogP4.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.33
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-(3-methoxy-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-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 56944302) is cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-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-(3-methoxy-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-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is COc1cc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)c(F)c2)ccc1C.
What is the InChIKey of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is MDWGTCHXXMFVKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-16-3-4-20(12-23(16)32-2)19-7-8-21(22(26)11-19)24-28-27-15-30(24)14-17-9-10-29(13-17)25(31)18-5-6-18/h3-4,7-8,11-12,15,17-18H,5-6,9-10,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 434.52 g/mol, XLogP of 4.33, 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-(3-methoxy-4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56944302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).