3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H32ClN5O3 — CID 170961047

IUPAC3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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)c1OCC1(C)CCNCC1
InChIInChI=1S/C28H32ClN5O3/c1-16-9-18(29)11-19(24(16)37-14-28(4)5-7-30-8-6-28)23-20-10-17(13-34(20)32-15-31-23)12-33-25(35)21-22(26(33)36)27(21,2)3/h9-11,13,15,21-22,30H,5-8,12,14H2,1-4H3
InChIKeyAENAFPCVJQNSPN-UHFFFAOYSA-N
MW522.05 g/mol
LogP4.27
Rot. Bonds6

About 3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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 170961047) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID170961047
Molecular FormulaC28H32ClN5O3
Molecular Weight522.05 g/mol
Exact Mass521.22
IUPAC Name3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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)c1OCC1(C)CCNCC1
InChIInChI=1S/C28H32ClN5O3/c1-16-9-18(29)11-19(24(16)37-14-28(4)5-7-30-8-6-28)23-20-10-17(13-34(20)32-15-31-23)12-33-25(35)21-22(26(33)36)27(21,2)3/h9-11,13,15,21-22,30H,5-8,12,14H2,1-4H3
InChIKeyAENAFPCVJQNSPN-UHFFFAOYSA-N
XLogP4.27
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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

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Related Compounds

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-[(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-[(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
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
[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-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
CID 174210435
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;2,2,2-trifluoroacetic acid
CID 174210436
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;2,2,2-trifluoroacetic acid
CID 174210437
(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-carboxylic acid
CID 174212204

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961047) is 3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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)c1OCC1(C)CCNCC1.
What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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 AENAFPCVJQNSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-16-9-18(29)11-19(24(16)37-14-28(4)5-7-30-8-6-28)23-20-10-17(13-34(20)32-15-31-23)12-33-25(35)21-22(26(33)36)27(21,2)3/h9-11,13,15,21-22,30H,5-8,12,14H2,1-4H3.
What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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 522.05 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-3-methyl-2-[(4-methylpiperidin-4-yl)methoxy]phenyl]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 170961047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).