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

C24H21F3N8O2 — CID 90003989

IUPACethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1c(N=[N+]=[N-])nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1C(F)F
InChIInChI=1S/C24H21F3N8O2/c1-4-37-23(36)24(2,3)16-18(19(26)27)30-21(31-20(16)32-34-28)17-14-9-7-11-29-22(14)35(33-17)12-13-8-5-6-10-15(13)25/h5-11,19H,4,12H2,1-3H3
InChIKeyXFBJVTZATSJYPW-UHFFFAOYSA-N
MW510.48 g/mol
LogP5.80
Rot. Bonds8

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

ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate (PubChem CID 90003989) has the molecular formula C24H21F3N8O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate
PubChem CID90003989
Molecular FormulaC24H21F3N8O2
Molecular Weight510.48 g/mol
Exact Mass510.17
IUPAC Nameethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1c(N=[N+]=[N-])nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1C(F)F
InChIInChI=1S/C24H21F3N8O2/c1-4-37-23(36)24(2,3)16-18(19(26)27)30-21(31-20(16)32-34-28)17-14-9-7-11-29-22(14)35(33-17)12-13-8-5-6-10-15(13)25/h5-11,19H,4,12H2,1-3H3
InChIKeyXFBJVTZATSJYPW-UHFFFAOYSA-N
XLogP5.80
TPSA131.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate (CID 90003989) is ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1c(N=[N+]=[N-])nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1C(F)F.
What is the InChIKey of ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
The InChIKey is XFBJVTZATSJYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O2/c1-4-37-23(36)24(2,3)16-18(19(26)27)30-21(31-20(16)32-34-28)17-14-9-7-11-29-22(14)35(33-17)12-13-8-5-6-10-15(13)25/h5-11,19H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate has a molecular weight of 510.48 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-azido-6-(difluoromethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate is sourced from PubChem (CID 90003989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).