dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate

C24H28FN5O6 — CID 139487458

IUPACdimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate
SMILESCOC(=O)C(F)(Cc1cc(C2CC2)cn2cc(Cn3cc(C(=O)OC(C)(C)C)nn3)nc12)C(=O)OC
InChIInChI=1S/C24H28FN5O6/c1-23(2,3)36-20(31)18-13-30(28-27-18)12-17-11-29-10-16(14-6-7-14)8-15(19(29)26-17)9-24(25,21(32)34-4)22(33)35-5/h8,10-11,13-14H,6-7,9,12H2,1-5H3
InChIKeySHJTYGZHVISFOM-UHFFFAOYSA-N
MW501.52 g/mol
LogP2.40
Rot. Bonds8

About dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate

dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate (PubChem CID 139487458) has the molecular formula C24H28FN5O6 and a molecular weight of 501.52 g/mol. Its IUPAC name is dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate.

Molecular Properties

Compound Namedimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate
PubChem CID139487458
Molecular FormulaC24H28FN5O6
Molecular Weight501.52 g/mol
Exact Mass501.20
IUPAC Namedimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate
SMILESCOC(=O)C(F)(Cc1cc(C2CC2)cn2cc(Cn3cc(C(=O)OC(C)(C)C)nn3)nc12)C(=O)OC
InChIInChI=1S/C24H28FN5O6/c1-23(2,3)36-20(31)18-13-30(28-27-18)12-17-11-29-10-16(14-6-7-14)8-15(19(29)26-17)9-24(25,21(32)34-4)22(33)35-5/h8,10-11,13-14H,6-7,9,12H2,1-5H3
InChIKeySHJTYGZHVISFOM-UHFFFAOYSA-N
XLogP2.40
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate?
The IUPAC name of dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate (CID 139487458) is dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate.
What is the SMILES notation for dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate?
The canonical SMILES for dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate is COC(=O)C(F)(Cc1cc(C2CC2)cn2cc(Cn3cc(C(=O)OC(C)(C)C)nn3)nc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate?
The InChIKey is SHJTYGZHVISFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O6/c1-23(2,3)36-20(31)18-13-30(28-27-18)12-17-11-29-10-16(14-6-7-14)8-15(19(29)26-17)9-24(25,21(32)34-4)22(33)35-5/h8,10-11,13-14H,6-7,9,12H2,1-5H3.
What are the key properties of dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate?
dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate has a molecular weight of 501.52 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[6-cyclopropyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]methyl]-2-fluoropropanedioate is sourced from PubChem (CID 139487458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).