N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

C26H23F2N7O4S — CID 155591825

IUPACN-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4cnc(C#N)nc4)cc23)c1F
InChIInChI=1S/C26H23F2N7O4S/c1-2-9-40(37,38)34-24-19(27)7-6-17(22(24)28)25(36)23-18-10-15(16-13-30-20(11-29)31-14-16)12-32-26(18)35(33-23)21-5-3-4-8-39-21/h6-7,10,12-14,21,34H,2-5,8-9H2,1H3
InChIKeyAVOPLQOFTYGMOC-UHFFFAOYSA-N
MW567.58 g/mol
LogP4.12
Rot. Bonds8

About N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (PubChem CID 155591825) has the molecular formula C26H23F2N7O4S and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
PubChem CID155591825
Molecular FormulaC26H23F2N7O4S
Molecular Weight567.58 g/mol
Exact Mass567.15
IUPAC NameN-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4cnc(C#N)nc4)cc23)c1F
InChIInChI=1S/C26H23F2N7O4S/c1-2-9-40(37,38)34-24-19(27)7-6-17(22(24)28)25(36)23-18-10-15(16-13-30-20(11-29)31-14-16)12-32-26(18)35(33-23)21-5-3-4-8-39-21/h6-7,10,12-14,21,34H,2-5,8-9H2,1H3
InChIKeyAVOPLQOFTYGMOC-UHFFFAOYSA-N
XLogP4.12
TPSA152.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (CID 155591825) is N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4cnc(C#N)nc4)cc23)c1F.
What is the InChIKey of N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
The InChIKey is AVOPLQOFTYGMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O4S/c1-2-9-40(37,38)34-24-19(27)7-6-17(22(24)28)25(36)23-18-10-15(16-13-30-20(11-29)31-14-16)12-32-26(18)35(33-23)21-5-3-4-8-39-21/h6-7,10,12-14,21,34H,2-5,8-9H2,1H3.
What are the key properties of N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide has a molecular weight of 567.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 155591825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).