methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

C23H20F2N4O5 — CID 129159680

IUPACmethyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(C#C[C@]3(OC)CCN(C)C3=O)cc(OC(F)F)c2)c2ncccc12
InChIInChI=1S/C23H20F2N4O5/c1-28-10-8-23(33-3,21(28)31)7-6-14-11-15(13-16(12-14)34-22(24)25)29-19-17(5-4-9-26-19)18(27-29)20(30)32-2/h4-5,9,11-13,22H,8,10H2,1-3H3/t23-/m0/s1
InChIKeyYIJBPOUAYUITEZ-QHCPKHFHSA-N
MW470.43 g/mol
LogP2.41
Rot. Bonds5

About methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 129159680) has the molecular formula C23H20F2N4O5 and a molecular weight of 470.43 g/mol. Its IUPAC name is methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
PubChem CID129159680
Molecular FormulaC23H20F2N4O5
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Namemethyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(C#C[C@]3(OC)CCN(C)C3=O)cc(OC(F)F)c2)c2ncccc12
InChIInChI=1S/C23H20F2N4O5/c1-28-10-8-23(33-3,21(28)31)7-6-14-11-15(13-16(12-14)34-22(24)25)29-19-17(5-4-9-26-19)18(27-29)20(30)32-2/h4-5,9,11-13,22H,8,10H2,1-3H3/t23-/m0/s1
InChIKeyYIJBPOUAYUITEZ-QHCPKHFHSA-N
XLogP2.41
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
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 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 129159680) is methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is COC(=O)c1nn(-c2cc(C#C[C@]3(OC)CCN(C)C3=O)cc(OC(F)F)c2)c2ncccc12.
What is the InChIKey of methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The InChIKey is YIJBPOUAYUITEZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20F2N4O5/c1-28-10-8-23(33-3,21(28)31)7-6-14-11-15(13-16(12-14)34-22(24)25)29-19-17(5-4-9-26-19)18(27-29)20(30)32-2/h4-5,9,11-13,22H,8,10H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 470.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-methoxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 129159680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).