ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate

C27H25F2N3O4 — CID 118153569

IUPACethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate
SMILESC=CC(CC(=O)OCC)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1
InChIInChI=1S/C27H25F2N3O4/c1-3-19(15-25(33)34-4-2)20-6-10-22(11-7-20)35-17-18-5-14-24-30-26(31-32(24)16-18)21-8-12-23(13-9-21)36-27(28)29/h3,5-14,16,19,27H,1,4,15,17H2,2H3
InChIKeyKJDHJEQBIQSEBP-UHFFFAOYSA-N
MW493.51 g/mol
LogP5.80
Rot. Bonds11

About ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate

ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate (PubChem CID 118153569) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate
PubChem CID118153569
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Nameethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate
SMILESC=CC(CC(=O)OCC)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1
InChIInChI=1S/C27H25F2N3O4/c1-3-19(15-25(33)34-4-2)20-6-10-22(11-7-20)35-17-18-5-14-24-30-26(31-32(24)16-18)21-8-12-23(13-9-21)36-27(28)29/h3,5-14,16,19,27H,1,4,15,17H2,2H3
InChIKeyKJDHJEQBIQSEBP-UHFFFAOYSA-N
XLogP5.80
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate?
The IUPAC name of ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate (CID 118153569) is ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate.
What is the SMILES notation for ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate?
The canonical SMILES for ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate is C=CC(CC(=O)OCC)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1.
What is the InChIKey of ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate?
The InChIKey is KJDHJEQBIQSEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-3-19(15-25(33)34-4-2)20-6-10-22(11-7-20)35-17-18-5-14-24-30-26(31-32(24)16-18)21-8-12-23(13-9-21)36-27(28)29/h3,5-14,16,19,27H,1,4,15,17H2,2H3.
What are the key properties of ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate?
ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate has a molecular weight of 493.51 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate is sourced from PubChem (CID 118153569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).