4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one

C25H24FN5O2 — CID 56942979

IUPAC4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5cc[nH]c5c4)c(F)c3)n[nH]c2=O)C1
InChIInChI=1S/C25H24FN5O2/c26-21-11-19(5-6-20(21)18-4-1-16-7-9-27-22(16)12-18)23-28-29-25(33)31(23)14-15-8-10-30(13-15)24(32)17-2-3-17/h1,4-7,9,11-12,15,17,27H,2-3,8,10,13-14H2,(H,29,33)/t15-/m1/s1
InChIKeyJZOHSDHLALTSHI-OAHLLOKOSA-N
MW445.50 g/mol
LogP3.78
Rot. Bonds5

About 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one

4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 56942979) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID56942979
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5cc[nH]c5c4)c(F)c3)n[nH]c2=O)C1
InChIInChI=1S/C25H24FN5O2/c26-21-11-19(5-6-20(21)18-4-1-16-7-9-27-22(16)12-18)23-28-29-25(33)31(23)14-15-8-10-30(13-15)24(32)17-2-3-17/h1,4-7,9,11-12,15,17,27H,2-3,8,10,13-14H2,(H,29,33)/t15-/m1/s1
InChIKeyJZOHSDHLALTSHI-OAHLLOKOSA-N
XLogP3.78
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one (CID 56942979) is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5cc[nH]c5c4)c(F)c3)n[nH]c2=O)C1.
What is the InChIKey of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is JZOHSDHLALTSHI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-21-11-19(5-6-20(21)18-4-1-16-7-9-27-22(16)12-18)23-28-29-25(33)31(23)14-15-8-10-30(13-15)24(32)17-2-3-17/h1,4-7,9,11-12,15,17,27H,2-3,8,10,13-14H2,(H,29,33)/t15-/m1/s1.
What are the key properties of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 445.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56942979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).