ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane

C31H29F2N7O3 — CID 160741832

IUPACethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane
SMILESC.CCOC(=O)c1nn(Cc2ccccc2F)c2ncccc12.NC(=O)c1nn(Cc2ccccc2F)c2ncccc12
InChIInChI=1S/C16H14FN3O2.C14H11FN4O.CH4/c1-2-22-16(21)14-12-7-5-9-18-15(12)20(19-14)10-11-6-3-4-8-13(11)17;15-11-6-2-1-4-9(11)8-19-14-10(5-3-7-17-14)12(18-19)13(16)20;/h3-9H,2,10H2,1H3;1-7H,8H2,(H2,16,20);1H4
InChIKeyRVRNMNPDBDIODM-UHFFFAOYSA-N
MW585.62 g/mol
LogP5.15
Rot. Bonds7

About ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane

ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane (PubChem CID 160741832) has the molecular formula C31H29F2N7O3 and a molecular weight of 585.62 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane
PubChem CID160741832
Molecular FormulaC31H29F2N7O3
Molecular Weight585.62 g/mol
Exact Mass585.23
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane
SMILESC.CCOC(=O)c1nn(Cc2ccccc2F)c2ncccc12.NC(=O)c1nn(Cc2ccccc2F)c2ncccc12
InChIInChI=1S/C16H14FN3O2.C14H11FN4O.CH4/c1-2-22-16(21)14-12-7-5-9-18-15(12)20(19-14)10-11-6-3-4-8-13(11)17;15-11-6-2-1-4-9(11)8-19-14-10(5-3-7-17-14)12(18-19)13(16)20;/h3-9H,2,10H2,1H3;1-7H,8H2,(H2,16,20);1H4
InChIKeyRVRNMNPDBDIODM-UHFFFAOYSA-N
XLogP5.15
TPSA130.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67774601
5-[2-(2-fluoro-pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67775738
5-[2-(2-fluoro-pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67776672
ethyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57377633
4-(methoxymethyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165368488
Ethyl 1-methyl-5-[(2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-4-carboxylate
CID 165414953
3-(methoxymethyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165415010
Propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate
CID 165415034
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971686
ethyl 4-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)benzoate
CID 53325961
ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57394913

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane (CID 160741832) is ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane is C.CCOC(=O)c1nn(Cc2ccccc2F)c2ncccc12.NC(=O)c1nn(Cc2ccccc2F)c2ncccc12.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane?
The InChIKey is RVRNMNPDBDIODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2.C14H11FN4O.CH4/c1-2-22-16(21)14-12-7-5-9-18-15(12)20(19-14)10-11-6-3-4-8-13(11)17;15-11-6-2-1-4-9(11)8-19-14-10(5-3-7-17-14)12(18-19)13(16)20;/h3-9H,2,10H2,1H3;1-7H,8H2,(H2,16,20);1H4.
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane?
ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane has a molecular weight of 585.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane is sourced from PubChem (CID 160741832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).