1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione

C24H26ClFN6O3 — CID 170961130

IUPAC1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione
SMILESC[C@H]1CNCC(Cc2c(F)cc(Cl)cc2-c2ncnn3cc(CN4C(=O)CN(C)CC4=O)cc23)O1
InChIInChI=1S/C24H26ClFN6O3/c1-14-7-27-8-17(35-14)6-18-19(4-16(25)5-20(18)26)24-21-3-15(10-32(21)29-13-28-24)9-31-22(33)11-30(2)12-23(31)34/h3-5,10,13-14,17,27H,6-9,11-12H2,1-2H3/t14-,17?/m0/s1
InChIKeyCZCJBYNFRUEHMY-MBIQTGHCSA-N
MW500.96 g/mol
LogP1.91
Rot. Bonds5

About 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione

1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione (PubChem CID 170961130) has the molecular formula C24H26ClFN6O3 and a molecular weight of 500.96 g/mol. Its IUPAC name is 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione
PubChem CID170961130
Molecular FormulaC24H26ClFN6O3
Molecular Weight500.96 g/mol
Exact Mass500.17
IUPAC Name1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione
SMILESC[C@H]1CNCC(Cc2c(F)cc(Cl)cc2-c2ncnn3cc(CN4C(=O)CN(C)CC4=O)cc23)O1
InChIInChI=1S/C24H26ClFN6O3/c1-14-7-27-8-17(35-14)6-18-19(4-16(25)5-20(18)26)24-21-3-15(10-32(21)29-13-28-24)9-31-22(33)11-30(2)12-23(31)34/h3-5,10,13-14,17,27H,6-9,11-12H2,1-2H3/t14-,17?/m0/s1
InChIKeyCZCJBYNFRUEHMY-MBIQTGHCSA-N
XLogP1.91
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione 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 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione?
The IUPAC name of 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione (CID 170961130) is 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione.
What is the SMILES notation for 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione?
The canonical SMILES for 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione is C[C@H]1CNCC(Cc2c(F)cc(Cl)cc2-c2ncnn3cc(CN4C(=O)CN(C)CC4=O)cc23)O1.
What is the InChIKey of 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione?
The InChIKey is CZCJBYNFRUEHMY-MBIQTGHCSA-N. The full InChI is InChI=1S/C24H26ClFN6O3/c1-14-7-27-8-17(35-14)6-18-19(4-16(25)5-20(18)26)24-21-3-15(10-32(21)29-13-28-24)9-31-22(33)11-30(2)12-23(31)34/h3-5,10,13-14,17,27H,6-9,11-12H2,1-2H3/t14-,17?/m0/s1.
What are the key properties of 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione?
1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione has a molecular weight of 500.96 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-chloro-3-fluoro-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione is sourced from PubChem (CID 170961130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).