diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide

C86H78ClF4N23O12 — CID 161127488

IUPACdiethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
SMILESCCOC(=O)CC(C=O)C(=O)OCC.CCOC(=O)Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c1=O.CCOC(=O)Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1Cl.CCOC(=O)Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N=[N+]=[N-].[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12
InChIInChI=1S/C21H17ClFN5O2.C21H17FN8O2.C21H18FN5O3.C14H12FN5.C9H14O5/c1-2-30-17(29)10-14-11-25-20(26-19(14)22)18-15-7-5-9-24-21(15)28(27-18)12-13-6-3-4-8-16(13)23;1-2-32-17(31)10-14-11-25-20(26-19(14)27-29-23)18-15-7-5-9-24-21(15)30(28-18)12-13-6-3-4-8-16(13)22;1-2-30-17(28)10-14-11-24-19(25-21(14)29)18-15-7-5-9-23-20(15)27(26-18)12-13-6-3-4-8-16(13)22;15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17;1-3-13-8(11)5-7(6-10)9(12)14-4-2/h3-9,11H,2,10,12H2,1H3;3-9,11H,2,10,12H2,1H3;3-9,11H,2,10,12H2,1H3,(H,24,25,29);1-7H,8H2,(H3,16,17);6-7H,3-5H2,1-2H3
InChIKeyULTDHBJHTGJXOX-UHFFFAOYSA-N
MW1737.16 g/mol
LogP12.65
Rot. Bonds28

About diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide

diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide (PubChem CID 161127488) has the molecular formula C86H78ClF4N23O12 and a molecular weight of 1737.16 g/mol. Its IUPAC name is diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide.

Molecular Properties

Compound Namediethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
PubChem CID161127488
Molecular FormulaC86H78ClF4N23O12
Molecular Weight1737.16 g/mol
Exact Mass1735.58
IUPAC Namediethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
SMILESCCOC(=O)CC(C=O)C(=O)OCC.CCOC(=O)Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c1=O.CCOC(=O)Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1Cl.CCOC(=O)Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N=[N+]=[N-].[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12
InChIInChI=1S/C21H17ClFN5O2.C21H17FN8O2.C21H18FN5O3.C14H12FN5.C9H14O5/c1-2-30-17(29)10-14-11-25-20(26-19(14)22)18-15-7-5-9-24-21(15)28(27-18)12-13-6-3-4-8-16(13)23;1-2-32-17(31)10-14-11-25-20(26-19(14)27-29-23)18-15-7-5-9-24-21(15)30(28-18)12-13-6-3-4-8-16(13)22;1-2-30-17(28)10-14-11-24-19(25-21(14)29)18-15-7-5-9-23-20(15)27(26-18)12-13-6-3-4-8-16(13)22;15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17;1-3-13-8(11)5-7(6-10)9(12)14-4-2/h3-9,11H,2,10,12H2,1H3;3-9,11H,2,10,12H2,1H3;3-9,11H,2,10,12H2,1H3,(H,24,25,29);1-7H,8H2,(H3,16,17);6-7H,3-5H2,1-2H3
InChIKeyULTDHBJHTGJXOX-UHFFFAOYSA-N
XLogP12.65
TPSA467.35 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001737.16
LogP ≤ 512.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The IUPAC name of diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide (CID 161127488) is diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide.
What is the SMILES notation for diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The canonical SMILES for diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide is CCOC(=O)CC(C=O)C(=O)OCC.CCOC(=O)Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c1=O.CCOC(=O)Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1Cl.CCOC(=O)Cc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N=[N+]=[N-].[H]/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12.
What is the InChIKey of diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The InChIKey is ULTDHBJHTGJXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2.C21H17FN8O2.C21H18FN5O3.C14H12FN5.C9H14O5/c1-2-30-17(29)10-14-11-25-20(26-19(14)22)18-15-7-5-9-24-21(15)28(27-18)12-13-6-3-4-8-16(13)23;1-2-32-17(31)10-14-11-25-20(26-19(14)27-29-23)18-15-7-5-9-24-21(15)30(28-18)12-13-6-3-4-8-16(13)22;1-2-30-17(28)10-14-11-24-19(25-21(14)29)18-15-7-5-9-23-20(15)27(26-18)12-13-6-3-4-8-16(13)22;15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17;1-3-13-8(11)5-7(6-10)9(12)14-4-2/h3-9,11H,2,10,12H2,1H3;3-9,11H,2,10,12H2,1H3;3-9,11H,2,10,12H2,1H3,(H,24,25,29);1-7H,8H2,(H3,16,17);6-7H,3-5H2,1-2H3.
What are the key properties of diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide has a molecular weight of 1737.16 g/mol, XLogP of 12.65, 28 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-formylbutanedioate;ethyl 2-[4-azido-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate;ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidin-5-yl]acetate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide is sourced from PubChem (CID 161127488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).