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

C27H29ClFN5O3 — CID 170961255

IUPAC3-[[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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1CC1CNCC(CF)O1
InChIInChI=1S/C27H29ClFN5O3/c1-14-4-16(28)6-20(19(14)7-17-9-30-10-18(8-29)37-17)24-21-5-15(12-34(21)32-13-31-24)11-33-25(35)22-23(26(33)36)27(22,2)3/h4-6,12-13,17-18,22-23,30H,7-11H2,1-3H3
InChIKeyNWAYLCPJSJERMS-UHFFFAOYSA-N
MW526.01 g/mol
LogP3.37
Rot. Bonds6

About 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

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 (PubChem CID 170961255) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID170961255
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC Name3-[[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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1CC1CNCC(CF)O1
InChIInChI=1S/C27H29ClFN5O3/c1-14-4-16(28)6-20(19(14)7-17-9-30-10-18(8-29)37-17)24-21-5-15(12-34(21)32-13-31-24)11-33-25(35)22-23(26(33)36)27(22,2)3/h4-6,12-13,17-18,22-23,30H,7-11H2,1-3H3
InChIKeyNWAYLCPJSJERMS-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1CC1CNCC(CF)O1.
What is the InChIKey of 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?
The InChIKey is NWAYLCPJSJERMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-14-4-16(28)6-20(19(14)7-17-9-30-10-18(8-29)37-17)24-21-5-15(12-34(21)32-13-31-24)11-33-25(35)22-23(26(33)36)27(22,2)3/h4-6,12-13,17-18,22-23,30H,7-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 526.01 g/mol, XLogP of 3.37, 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-[[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 is sourced from PubChem (CID 170961255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).