cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

C23H21F3N4O — CID 66807104

IUPACcyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc(F)c(F)c3)cc2F)C1
InChIInChI=1S/C23H21F3N4O/c24-19-6-4-17(10-21(19)26)16-3-5-18(20(25)9-16)22-28-27-13-30(22)12-14-7-8-29(11-14)23(31)15-1-2-15/h3-6,9-10,13-15H,1-2,7-8,11-12H2/t14-/m1/s1
InChIKeyYCLFITTXGVCSDM-CQSZACIVSA-N
MW426.44 g/mol
LogP4.29
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66807104) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID66807104
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Namecyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc(F)c(F)c3)cc2F)C1
InChIInChI=1S/C23H21F3N4O/c24-19-6-4-17(10-21(19)26)16-3-5-18(20(25)9-16)22-28-27-13-30(22)12-14-7-8-29(11-14)23(31)15-1-2-15/h3-6,9-10,13-15H,1-2,7-8,11-12H2/t14-/m1/s1
InChIKeyYCLFITTXGVCSDM-CQSZACIVSA-N
XLogP4.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.29
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-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 66807104) is cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc(F)c(F)c3)cc2F)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is YCLFITTXGVCSDM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-19-6-4-17(10-21(19)26)16-3-5-18(20(25)9-16)22-28-27-13-30(22)12-14-7-8-29(11-14)23(31)15-1-2-15/h3-6,9-10,13-15H,1-2,7-8,11-12H2/t14-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[3-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 426.44 g/mol, XLogP of 4.29, 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-[4-(3,4-difluorophenyl)-2-fluorophenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66807104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).