ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate

C28H25F2N3O3 — CID 118225156

IUPACethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(C(F)F)cc3)cn3ncnc23)cc1
InChIInChI=1S/C28H25F2N3O3/c1-3-5-22(15-26(34)35-4-2)19-10-12-25(13-11-19)36-17-24-14-23(16-33-28(24)31-18-32-33)20-6-8-21(9-7-20)27(29)30/h6-14,16,18,22,27H,4,15,17H2,1-2H3/t22-/m0/s1
InChIKeyQYEIGAXKULWONY-QFIPXVFZSA-N
MW489.52 g/mol
LogP5.97
Rot. Bonds9

About ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate

ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 118225156) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
PubChem CID118225156
Molecular FormulaC28H25F2N3O3
Molecular Weight489.52 g/mol
Exact Mass489.19
IUPAC Nameethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(C(F)F)cc3)cn3ncnc23)cc1
InChIInChI=1S/C28H25F2N3O3/c1-3-5-22(15-26(34)35-4-2)19-10-12-25(13-11-19)36-17-24-14-23(16-33-28(24)31-18-32-33)20-6-8-21(9-7-20)27(29)30/h6-14,16,18,22,27H,4,15,17H2,1-2H3/t22-/m0/s1
InChIKeyQYEIGAXKULWONY-QFIPXVFZSA-N
XLogP5.97
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate (CID 118225156) is ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(C(F)F)cc3)cn3ncnc23)cc1.
What is the InChIKey of ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is QYEIGAXKULWONY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c1-3-5-22(15-26(34)35-4-2)19-10-12-25(13-11-19)36-17-24-14-23(16-33-28(24)31-18-32-33)20-6-8-21(9-7-20)27(29)30/h6-14,16,18,22,27H,4,15,17H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 489.52 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 118225156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).