3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C26H26ClF2N5O3 — CID 170961606

IUPAC3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CNCC(F)(F)C1
InChIInChI=1S/C26H26ClF2N5O3/c1-13-4-15(27)6-17(22(13)37-16-7-26(28,29)11-30-8-16)21-18-5-14(10-34(18)32-12-31-21)9-33-23(35)19-20(24(33)36)25(19,2)3/h4-6,10,12,16,19-20,30H,7-9,11H2,1-3H3/t16-,19?,20?/m0/s1
InChIKeyIGKSXLWKFDLICH-DZIBYMRMSA-N
MW529.98 g/mol
LogP3.88
Rot. Bonds5

About 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170961606) has the molecular formula C26H26ClF2N5O3 and a molecular weight of 529.98 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID170961606
Molecular FormulaC26H26ClF2N5O3
Molecular Weight529.98 g/mol
Exact Mass529.17
IUPAC Name3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CNCC(F)(F)C1
InChIInChI=1S/C26H26ClF2N5O3/c1-13-4-15(27)6-17(22(13)37-16-7-26(28,29)11-30-8-16)21-18-5-14(10-34(18)32-12-31-21)9-33-23(35)19-20(24(33)36)25(19,2)3/h4-6,10,12,16,19-20,30H,7-9,11H2,1-3H3/t16-,19?,20?/m0/s1
InChIKeyIGKSXLWKFDLICH-DZIBYMRMSA-N
XLogP3.88
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylate
CID 118526168
2-Morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
CID 146196059
3-[[4-[5-Chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961046
3-[[4-[5-Chloro-2-(4-fluoropyrrolidin-3-yl)oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961051
tert-butyl (5S)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 170961057
3-[[4-[5-chloro-2-[(4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961185
3-[[4-[5-Chloro-2-[[6-(fluoromethyl)morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961255
3-[[4-[5-Chloro-2-[(6,6-difluoro-1,4-oxazepan-2-yl)methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 170961422
3-[[4-[5-Chloro-2-[(6,6-difluoro-1,4-oxazepan-2-yl)methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961423
3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961432
3-[[4-[5-Chloro-2-[(4-fluoropiperidin-4-yl)methoxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 171468219
3-[[4-[5-Chloro-2-(5,5-difluoropiperidin-3-yl)oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 174207307

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961606) is 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CNCC(F)(F)C1.
What is the InChIKey of 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is IGKSXLWKFDLICH-DZIBYMRMSA-N. The full InChI is InChI=1S/C26H26ClF2N5O3/c1-13-4-15(27)6-17(22(13)37-16-7-26(28,29)11-30-8-16)21-18-5-14(10-34(18)32-12-31-21)9-33-23(35)19-20(24(33)36)25(19,2)3/h4-6,10,12,16,19-20,30H,7-9,11H2,1-3H3/t16-,19?,20?/m0/s1.
What are the key properties of 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 529.98 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[(3S)-5,5-difluoropiperidin-3-yl]oxy-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170961606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).