3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one

C24H24F2N4O3 — CID 67355196

IUPAC3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)c(F)c1
InChIInChI=1S/C24H24F2N4O3/c1-33-17-5-6-18(19(25)12-17)16-4-7-21(20(26)11-16)30-22(27-28-24(30)32)10-14-8-9-29(13-14)23(31)15-2-3-15/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,28,32)/t14-/m0/s1
InChIKeyATFMRLBIIMJRPI-AWEZNQCLSA-N
MW454.48 g/mol
LogP3.32
Rot. Bonds6

About 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one

3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 67355196) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID67355196
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)c(F)c1
InChIInChI=1S/C24H24F2N4O3/c1-33-17-5-6-18(19(25)12-17)16-4-7-21(20(26)11-16)30-22(27-28-24(30)32)10-14-8-9-29(13-14)23(31)15-2-3-15/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,28,32)/t14-/m0/s1
InChIKeyATFMRLBIIMJRPI-AWEZNQCLSA-N
XLogP3.32
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (CID 67355196) is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is COc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)c(F)c1.
What is the InChIKey of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ATFMRLBIIMJRPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-33-17-5-6-18(19(25)12-17)16-4-7-21(20(26)11-16)30-22(27-28-24(30)32)10-14-8-9-29(13-14)23(31)15-2-3-15/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,28,32)/t14-/m0/s1.
What are the key properties of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 454.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67355196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).