(2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid

C27H28ClN5O5 — CID 174210085

IUPAC(2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@H]1C[C@H](C)N(C(=O)O)C1
InChIInChI=1S/C27H28ClN5O5/c1-13-5-16(28)8-18(23(13)38-17-6-14(2)31(11-17)26(36)37)22-19-7-15(10-33(19)30-12-29-22)9-32-24(34)20-21(25(32)35)27(20,3)4/h5,7-8,10,12,14,17,20-21H,6,9,11H2,1-4H3,(H,36,37)/t14-,17-,20?,21?/m0/s1
InChIKeyVBIAZIJIIUBXOY-DSWSUKSJSA-N
MW538.00 g/mol
LogP4.02
Rot. Bonds5

About (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid

(2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 174210085) has the molecular formula C27H28ClN5O5 and a molecular weight of 538.00 g/mol. Its IUPAC name is (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid
PubChem CID174210085
Molecular FormulaC27H28ClN5O5
Molecular Weight538.00 g/mol
Exact Mass537.18
IUPAC Name(2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@H]1C[C@H](C)N(C(=O)O)C1
InChIInChI=1S/C27H28ClN5O5/c1-13-5-16(28)8-18(23(13)38-17-6-14(2)31(11-17)26(36)37)22-19-7-15(10-33(19)30-12-29-22)9-32-24(34)20-21(25(32)35)27(20,3)4/h5,7-8,10,12,14,17,20-21H,6,9,11H2,1-4H3,(H,36,37)/t14-,17-,20?,21?/m0/s1
InChIKeyVBIAZIJIIUBXOY-DSWSUKSJSA-N
XLogP4.02
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid (CID 174210085) is (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@H]1C[C@H](C)N(C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is VBIAZIJIIUBXOY-DSWSUKSJSA-N. The full InChI is InChI=1S/C27H28ClN5O5/c1-13-5-16(28)8-18(23(13)38-17-6-14(2)31(11-17)26(36)37)22-19-7-15(10-33(19)30-12-29-22)9-32-24(34)20-21(25(32)35)27(20,3)4/h5,7-8,10,12,14,17,20-21H,6,9,11H2,1-4H3,(H,36,37)/t14-,17-,20?,21?/m0/s1.
What are the key properties of (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid?
(2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 538.00 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[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]-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174210085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).