formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine

C34H34F3N7O6 — CID 166124564

IUPACformic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1N(C2=CC(c3ccc(C#N)nc3)CNC2=O)CCOC12COC2.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
InChIInChI=1S/C18H20N4O3.C15H12F3N3O.CH2O2/c1-12-18(10-24-11-18)25-5-4-22(12)16-6-14(9-21-17(16)23)13-2-3-15(7-19)20-8-13;16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;2-1-3/h2-3,6,8,12,14H,4-5,9-11H2,1H3,(H,21,23);1-2,5-6H,3-4,7-8H2;1H,(H,2,3)
InChIKeyFDMOTCKTOXJLHL-UHFFFAOYSA-N
MW693.68 g/mol
LogP4.24
Rot. Bonds3

About formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine

formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 166124564) has the molecular formula C34H34F3N7O6 and a molecular weight of 693.68 g/mol. Its IUPAC name is formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Nameformic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID166124564
Molecular FormulaC34H34F3N7O6
Molecular Weight693.68 g/mol
Exact Mass693.25
IUPAC Nameformic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1N(C2=CC(c3ccc(C#N)nc3)CNC2=O)CCOC12COC2.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
InChIInChI=1S/C18H20N4O3.C15H12F3N3O.CH2O2/c1-12-18(10-24-11-18)25-5-4-22(12)16-6-14(9-21-17(16)23)13-2-3-15(7-19)20-8-13;16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;2-1-3/h2-3,6,8,12,14H,4-5,9-11H2,1H3,(H,21,23);1-2,5-6H,3-4,7-8H2;1H,(H,2,3)
InChIKeyFDMOTCKTOXJLHL-UHFFFAOYSA-N
XLogP4.24
TPSA166.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.68
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine (CID 166124564) is formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is CC1N(C2=CC(c3ccc(C#N)nc3)CNC2=O)CCOC12COC2.FC(F)(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO.
What is the InChIKey of formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is FDMOTCKTOXJLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.C15H12F3N3O.CH2O2/c1-12-18(10-24-11-18)25-5-4-22(12)16-6-14(9-21-17(16)23)13-2-3-15(7-19)20-8-13;16-15(17,18)14-19-11-9-5-1-2-6-10(9)22-12(11)13(20-14)21-7-3-4-8-21;2-1-3/h2-3,6,8,12,14H,4-5,9-11H2,1H3,(H,21,23);1-2,5-6H,3-4,7-8H2;1H,(H,2,3).
What are the key properties of formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine?
formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 693.68 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-[5-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-6-oxo-2,3-dihydro-1H-pyridin-3-yl]pyridine-2-carbonitrile;4-pyrrolidin-1-yl-2-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 166124564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).