ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate

C28H25F2N3O4 — CID 118129988

IUPACethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1
InChIInChI=1S/C28H25F2N3O4/c1-3-5-22(16-26(34)35-4-2)20-7-11-23(12-8-20)36-18-19-6-15-25-31-27(32-33(25)17-19)21-9-13-24(14-10-21)37-28(29)30/h6-15,17,22,28H,4,16,18H2,1-2H3/t22-/m0/s1
InChIKeyHOYJXEJQAIAPLT-QFIPXVFZSA-N
MW505.52 g/mol
LogP5.64
Rot. Bonds10

About ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate

ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 118129988) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
PubChem CID118129988
Molecular FormulaC28H25F2N3O4
Molecular Weight505.52 g/mol
Exact Mass505.18
IUPAC Nameethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1
InChIInChI=1S/C28H25F2N3O4/c1-3-5-22(16-26(34)35-4-2)20-7-11-23(12-8-20)36-18-19-6-15-25-31-27(32-33(25)17-19)21-9-13-24(14-10-21)37-28(29)30/h6-15,17,22,28H,4,16,18H2,1-2H3/t22-/m0/s1
InChIKeyHOYJXEJQAIAPLT-QFIPXVFZSA-N
XLogP5.64
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate (CID 118129988) is ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1.
What is the InChIKey of ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is HOYJXEJQAIAPLT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-3-5-22(16-26(34)35-4-2)20-7-11-23(12-8-20)36-18-19-6-15-25-31-27(32-33(25)17-19)21-9-13-24(14-10-21)37-28(29)30/h6-15,17,22,28H,4,16,18H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?
ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 505.52 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 118129988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).