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

C27H29ClFN5O3 — CID 171468219

IUPAC3-[[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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OCC1(F)CCNCC1
InChIInChI=1S/C27H29ClFN5O3/c1-15-8-17(28)10-18(23(15)37-13-27(29)4-6-30-7-5-27)22-19-9-16(12-34(19)32-14-31-22)11-33-24(35)20-21(25(33)36)26(20,2)3/h8-10,12,14,20-21,30H,4-7,11,13H2,1-3H3
InChIKeyZHAYEIZCDIWNJE-UHFFFAOYSA-N
MW526.01 g/mol
LogP3.97
Rot. Bonds6

About 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

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 (PubChem CID 171468219) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID171468219
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC Name3-[[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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OCC1(F)CCNCC1
InChIInChI=1S/C27H29ClFN5O3/c1-15-8-17(28)10-18(23(15)37-13-27(29)4-6-30-7-5-27)22-19-9-16(12-34(19)32-14-31-22)11-33-24(35)20-21(25(33)36)26(20,2)3/h8-10,12,14,20-21,30H,4-7,11,13H2,1-3H3
InChIKeyZHAYEIZCDIWNJE-UHFFFAOYSA-N
XLogP3.97
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 53.97
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-[(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 with MolForge

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Related Compounds

(1-Methylpiperidin-4-yl)methyl 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 118526158
N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-oxo-2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164118947
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-[(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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OCC1(F)CCNCC1.
What is the InChIKey of 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?
The InChIKey is ZHAYEIZCDIWNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-15-8-17(28)10-18(23(15)37-13-27(29)4-6-30-7-5-27)22-19-9-16(12-34(19)32-14-31-22)11-33-24(35)20-21(25(33)36)26(20,2)3/h8-10,12,14,20-21,30H,4-7,11,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 526.01 g/mol, XLogP of 3.97, 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-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 is sourced from PubChem (CID 171468219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).