2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide

C18H18F2N6O4S — CID 53484099

IUPAC2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)N4CCCC4)c3F)cc12
InChIInChI=1S/C18H18F2N6O4S/c1-30-18-11-8-10(9-21-16(11)23-24-18)22-17(27)14-12(19)4-5-13(15(14)20)25-31(28,29)26-6-2-3-7-26/h4-5,8-9,25H,2-3,6-7H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyOGWCJZMULKDZGC-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.25
Rot. Bonds6

About 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide

2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide (PubChem CID 53484099) has the molecular formula C18H18F2N6O4S and a molecular weight of 452.44 g/mol. Its IUPAC name is 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide
PubChem CID53484099
Molecular FormulaC18H18F2N6O4S
Molecular Weight452.44 g/mol
Exact Mass452.11
IUPAC Name2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)N4CCCC4)c3F)cc12
InChIInChI=1S/C18H18F2N6O4S/c1-30-18-11-8-10(9-21-16(11)23-24-18)22-17(27)14-12(19)4-5-13(15(14)20)25-31(28,29)26-6-2-3-7-26/h4-5,8-9,25H,2-3,6-7H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyOGWCJZMULKDZGC-UHFFFAOYSA-N
XLogP2.25
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide (CID 53484099) is 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide is COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)N4CCCC4)c3F)cc12.
What is the InChIKey of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide?
The InChIKey is OGWCJZMULKDZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O4S/c1-30-18-11-8-10(9-21-16(11)23-24-18)22-17(27)14-12(19)4-5-13(15(14)20)25-31(28,29)26-6-2-3-7-26/h4-5,8-9,25H,2-3,6-7H2,1H3,(H,22,27)(H,21,23,24).
What are the key properties of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide?
2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide has a molecular weight of 452.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(pyrrolidin-1-ylsulfonylamino)benzamide is sourced from PubChem (CID 53484099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).