methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate

C22H19F2N3O6 — CID 90729145

IUPACmethyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate
SMILESCOC(=O)N[C@](C#Cc1cccnc1)(Cn1cc2ccc(OC(F)F)cc2c1O)C(=O)OC
InChIInChI=1S/C22H19F2N3O6/c1-31-19(29)22(26-21(30)32-2,8-7-14-4-3-9-25-11-14)13-27-12-15-5-6-16(33-20(23)24)10-17(15)18(27)28/h3-6,9-12,20,28H,13H2,1-2H3,(H,26,30)/t22-/m1/s1
InChIKeySPJANBXIBHMJQK-JOCHJYFZSA-N
MW459.41 g/mol
LogP2.66
Rot. Bonds6

About methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate

methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate (PubChem CID 90729145) has the molecular formula C22H19F2N3O6 and a molecular weight of 459.41 g/mol. Its IUPAC name is methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate
PubChem CID90729145
Molecular FormulaC22H19F2N3O6
Molecular Weight459.41 g/mol
Exact Mass459.12
IUPAC Namemethyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate
SMILESCOC(=O)N[C@](C#Cc1cccnc1)(Cn1cc2ccc(OC(F)F)cc2c1O)C(=O)OC
InChIInChI=1S/C22H19F2N3O6/c1-31-19(29)22(26-21(30)32-2,8-7-14-4-3-9-25-11-14)13-27-12-15-5-6-16(33-20(23)24)10-17(15)18(27)28/h3-6,9-12,20,28H,13H2,1-2H3,(H,26,30)/t22-/m1/s1
InChIKeySPJANBXIBHMJQK-JOCHJYFZSA-N
XLogP2.66
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate?
The IUPAC name of methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate (CID 90729145) is methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate.
What is the SMILES notation for methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate?
The canonical SMILES for methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate is COC(=O)N[C@](C#Cc1cccnc1)(Cn1cc2ccc(OC(F)F)cc2c1O)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate?
The InChIKey is SPJANBXIBHMJQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19F2N3O6/c1-31-19(29)22(26-21(30)32-2,8-7-14-4-3-9-25-11-14)13-27-12-15-5-6-16(33-20(23)24)10-17(15)18(27)28/h3-6,9-12,20,28H,13H2,1-2H3,(H,26,30)/t22-/m1/s1.
What are the key properties of methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate?
methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate has a molecular weight of 459.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[6-(difluoromethoxy)-1-hydroxyisoindol-2-yl]methyl]-2-(methoxycarbonylamino)-4-pyridin-3-ylbut-3-ynoate is sourced from PubChem (CID 90729145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).