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

C28H27ClF5N5O5 — CID 174210436

IUPAC3-[[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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CNCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26ClF2N5O3.C2HF3O2/c1-13-4-15(27)6-17(22(13)37-16-7-26(28,29)11-30-8-16)21-18-5-14(10-34(18)32-12-31-21)9-33-23(35)19-20(24(33)36)25(19,2)3;3-2(4,5)1(6)7/h4-6,10,12,16,19-20,30H,7-9,11H2,1-3H3;(H,6,7)/t16-,19?,20?;/m0./s1
InChIKeyBHXJUIMFXJBRDN-RTWVUSEWSA-N
MW644.00 g/mol
LogP4.51
Rot. Bonds5

About 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

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 (PubChem CID 174210436) has the molecular formula C28H27ClF5N5O5 and a molecular weight of 644.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID174210436
Molecular FormulaC28H27ClF5N5O5
Molecular Weight644.00 g/mol
Exact Mass643.16
IUPAC Name3-[[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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CNCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26ClF2N5O3.C2HF3O2/c1-13-4-15(27)6-17(22(13)37-16-7-26(28,29)11-30-8-16)21-18-5-14(10-34(18)32-12-31-21)9-33-23(35)19-20(24(33)36)25(19,2)3;3-2(4,5)1(6)7/h4-6,10,12,16,19-20,30H,7-9,11H2,1-3H3;(H,6,7)/t16-,19?,20?;/m0./s1
InChIKeyBHXJUIMFXJBRDN-RTWVUSEWSA-N
XLogP4.51
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.00
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CNCC(F)(F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BHXJUIMFXJBRDN-RTWVUSEWSA-N. The full InChI is InChI=1S/C26H26ClF2N5O3.C2HF3O2/c1-13-4-15(27)6-17(22(13)37-16-7-26(28,29)11-30-8-16)21-18-5-14(10-34(18)32-12-31-21)9-33-23(35)19-20(24(33)36)25(19,2)3;3-2(4,5)1(6)7/h4-6,10,12,16,19-20,30H,7-9,11H2,1-3H3;(H,6,7)/t16-,19?,20?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 644.00 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174210436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).