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

C31H34ClF2N5O5 — CID 170961057

IUPACtert-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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C31H34ClF2N5O5/c1-16-7-18(32)9-20(25(16)43-19-10-31(33,34)14-37(13-19)28(42)44-29(2,3)4)24-21-8-17(12-39(21)36-15-35-24)11-38-26(40)22-23(27(38)41)30(22,5)6/h7-9,12,15,19,22-23H,10-11,13-14H2,1-6H3/t19-,22?,23?/m0/s1
InChIKeyRYBLOJNXZLABNN-BVVFMGSASA-N
MW630.09 g/mol
LogP5.52
Rot. Bonds5

About 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

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 (PubChem CID 170961057) has the molecular formula C31H34ClF2N5O5 and a molecular weight of 630.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170961057
Molecular FormulaC31H34ClF2N5O5
Molecular Weight630.09 g/mol
Exact Mass629.22
IUPAC Nametert-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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C31H34ClF2N5O5/c1-16-7-18(32)9-20(25(16)43-19-10-31(33,34)14-37(13-19)28(42)44-29(2,3)4)24-21-8-17(12-39(21)36-15-35-24)11-38-26(40)22-23(27(38)41)30(22,5)6/h7-9,12,15,19,22-23H,10-11,13-14H2,1-6H3/t19-,22?,23?/m0/s1
InChIKeyRYBLOJNXZLABNN-BVVFMGSASA-N
XLogP5.52
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.09
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1O[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is RYBLOJNXZLABNN-BVVFMGSASA-N. The full InChI is InChI=1S/C31H34ClF2N5O5/c1-16-7-18(32)9-20(25(16)43-19-10-31(33,34)14-37(13-19)28(42)44-29(2,3)4)24-21-8-17(12-39(21)36-15-35-24)11-38-26(40)22-23(27(38)41)30(22,5)6/h7-9,12,15,19,22-23H,10-11,13-14H2,1-6H3/t19-,22?,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 630.09 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170961057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).