(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

C27H26ClF2N5O5 — CID 174212204

IUPAC(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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C27H26ClF2N5O5/c1-13-4-15(28)6-17(22(13)40-16-7-27(29,30)11-33(10-16)25(38)39)21-18-5-14(9-35(18)32-12-31-21)8-34-23(36)19-20(24(34)37)26(19,2)3/h4-6,9,12,16,19-20H,7-8,10-11H2,1-3H3,(H,38,39)/t16-,19?,20?/m0/s1
InChIKeyAKGFHNPLXHHPID-DZIBYMRMSA-N
MW573.98 g/mol
LogP4.27
Rot. Bonds5

About (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

(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 (PubChem CID 174212204) has the molecular formula C27H26ClF2N5O5 and a molecular weight of 573.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174212204
Molecular FormulaC27H26ClF2N5O5
Molecular Weight573.98 g/mol
Exact Mass573.16
IUPAC Name(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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C27H26ClF2N5O5/c1-13-4-15(28)6-17(22(13)40-16-7-27(29,30)11-33(10-16)25(38)39)21-18-5-14(9-35(18)32-12-31-21)8-34-23(36)19-20(24(34)37)26(19,2)3/h4-6,9,12,16,19-20H,7-8,10-11H2,1-3H3,(H,38,39)/t16-,19?,20?/m0/s1
InChIKeyAKGFHNPLXHHPID-DZIBYMRMSA-N
XLogP4.27
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.98
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CN(C(=O)O)CC(F)(F)C1.
What is the InChIKey of (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?
The InChIKey is AKGFHNPLXHHPID-DZIBYMRMSA-N. The full InChI is InChI=1S/C27H26ClF2N5O5/c1-13-4-15(28)6-17(22(13)40-16-7-27(29,30)11-33(10-16)25(38)39)21-18-5-14(9-35(18)32-12-31-21)8-34-23(36)19-20(24(34)37)26(19,2)3/h4-6,9,12,16,19-20H,7-8,10-11H2,1-3H3,(H,38,39)/t16-,19?,20?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.98 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174212204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).