ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate

C25H23F3N6O2 — CID 67963315

IUPACethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate
SMILESC=Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(C(F)F)c1C(C)(C)C(=O)OCC
InChIInChI=1S/C25H23F3N6O2/c1-5-36-24(35)25(2,3)17-19(20(27)28)31-22(32-21(17)29-4)18-15-10-8-12-30-23(15)34(33-18)13-14-9-6-7-11-16(14)26/h6-12,20H,4-5,13H2,1-3H3
InChIKeyMQTSYYKUKPVRKD-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.19
Rot. Bonds8

About ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate

ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate (PubChem CID 67963315) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate
PubChem CID67963315
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Nameethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate
SMILESC=Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(C(F)F)c1C(C)(C)C(=O)OCC
InChIInChI=1S/C25H23F3N6O2/c1-5-36-24(35)25(2,3)17-19(20(27)28)31-22(32-21(17)29-4)18-15-10-8-12-30-23(15)34(33-18)13-14-9-6-7-11-16(14)26/h6-12,20H,4-5,13H2,1-3H3
InChIKeyMQTSYYKUKPVRKD-UHFFFAOYSA-N
XLogP5.19
TPSA95.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate (CID 67963315) is ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate is C=Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(C(F)F)c1C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
The InChIKey is MQTSYYKUKPVRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-5-36-24(35)25(2,3)17-19(20(27)28)31-22(32-21(17)29-4)18-15-10-8-12-30-23(15)34(33-18)13-14-9-6-7-11-16(14)26/h6-12,20H,4-5,13H2,1-3H3.
What are the key properties of ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate has a molecular weight of 496.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate is sourced from PubChem (CID 67963315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).