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

C25H27FN4O2 — CID 77170567

IUPACcyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3nncn3CC3CCN(C(=O)C4CC4)C3)c(F)c2)cc1C
InChIInChI=1S/C25H27FN4O2/c1-16-11-19(6-8-23(16)32-2)20-5-7-21(22(26)12-20)24-28-27-15-30(24)14-17-9-10-29(13-17)25(31)18-3-4-18/h5-8,11-12,15,17-18H,3-4,9-10,13-14H2,1-2H3
InChIKeyACLSPFRXVNRBDB-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.33
Rot. Bonds6

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

cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 77170567) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID77170567
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Namecyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3nncn3CC3CCN(C(=O)C4CC4)C3)c(F)c2)cc1C
InChIInChI=1S/C25H27FN4O2/c1-16-11-19(6-8-23(16)32-2)20-5-7-21(22(26)12-20)24-28-27-15-30(24)14-17-9-10-29(13-17)25(31)18-3-4-18/h5-8,11-12,15,17-18H,3-4,9-10,13-14H2,1-2H3
InChIKeyACLSPFRXVNRBDB-UHFFFAOYSA-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-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 77170567) is cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is COc1ccc(-c2ccc(-c3nncn3CC3CCN(C(=O)C4CC4)C3)c(F)c2)cc1C.
What is the InChIKey of cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ACLSPFRXVNRBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-16-11-19(6-8-23(16)32-2)20-5-7-21(22(26)12-20)24-28-27-15-30(24)14-17-9-10-29(13-17)25(31)18-3-4-18/h5-8,11-12,15,17-18H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[3-[[3-[2-fluoro-4-(4-methoxy-3-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-[3-[[3-[2-fluoro-4-(4-methoxy-3-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 77170567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).