methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate

C26H23F2N5O6S — CID 139369721

IUPACmethyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)cn1
InChIInChI=1S/C26H23F2N5O6S/c1-38-26(35)19-9-6-14(12-29-19)15-11-17-22(31-33(25(17)30-13-15)20-5-3-4-10-39-20)24(34)16-7-8-18(27)23(21(16)28)32-40(2,36)37/h6-9,11-13,20,32H,3-5,10H2,1-2H3
InChIKeyWGKQVQGHHRLDST-UHFFFAOYSA-N
MW571.56 g/mol
LogP3.86
Rot. Bonds7

About methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate

methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate (PubChem CID 139369721) has the molecular formula C26H23F2N5O6S and a molecular weight of 571.56 g/mol. Its IUPAC name is methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate
PubChem CID139369721
Molecular FormulaC26H23F2N5O6S
Molecular Weight571.56 g/mol
Exact Mass571.13
IUPAC Namemethyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)cn1
InChIInChI=1S/C26H23F2N5O6S/c1-38-26(35)19-9-6-14(12-29-19)15-11-17-22(31-33(25(17)30-13-15)20-5-3-4-10-39-20)24(34)16-7-8-18(27)23(21(16)28)32-40(2,36)37/h6-9,11-13,20,32H,3-5,10H2,1-2H3
InChIKeyWGKQVQGHHRLDST-UHFFFAOYSA-N
XLogP3.86
TPSA142.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate (CID 139369721) is methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)cn1.
What is the InChIKey of methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate?
The InChIKey is WGKQVQGHHRLDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O6S/c1-38-26(35)19-9-6-14(12-29-19)15-11-17-22(31-33(25(17)30-13-15)20-5-3-4-10-39-20)24(34)16-7-8-18(27)23(21(16)28)32-40(2,36)37/h6-9,11-13,20,32H,3-5,10H2,1-2H3.
What are the key properties of methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate?
methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate has a molecular weight of 571.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 139369721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).