N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

C31H34F2N6O4S — CID 67088869

IUPACN-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)c(C#CCN(CC)CC)nn3Cc2ccc(OC)cc2)c1F
InChIInChI=1S/C31H34F2N6O4S/c1-5-17-44(41,42)37-27-15-14-25(32)28(29(27)33)31(40)35-22-18-24-26(9-8-16-38(6-2)7-3)36-39(30(24)34-19-22)20-21-10-12-23(43-4)13-11-21/h10-15,18-19,37H,5-7,16-17,20H2,1-4H3,(H,35,40)
InChIKeyCZWABTHRZNLGOR-UHFFFAOYSA-N
MW624.71 g/mol
LogP4.86
Rot. Bonds12

About N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 67088869) has the molecular formula C31H34F2N6O4S and a molecular weight of 624.71 g/mol. Its IUPAC name is N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
PubChem CID67088869
Molecular FormulaC31H34F2N6O4S
Molecular Weight624.71 g/mol
Exact Mass624.23
IUPAC NameN-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)c(C#CCN(CC)CC)nn3Cc2ccc(OC)cc2)c1F
InChIInChI=1S/C31H34F2N6O4S/c1-5-17-44(41,42)37-27-15-14-25(32)28(29(27)33)31(40)35-22-18-24-26(9-8-16-38(6-2)7-3)36-39(30(24)34-19-22)20-21-10-12-23(43-4)13-11-21/h10-15,18-19,37H,5-7,16-17,20H2,1-4H3,(H,35,40)
InChIKeyCZWABTHRZNLGOR-UHFFFAOYSA-N
XLogP4.86
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.71
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 67088869) is N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3c(c2)c(C#CCN(CC)CC)nn3Cc2ccc(OC)cc2)c1F.
What is the InChIKey of N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is CZWABTHRZNLGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O4S/c1-5-17-44(41,42)37-27-15-14-25(32)28(29(27)33)31(40)35-22-18-24-26(9-8-16-38(6-2)7-3)36-39(30(24)34-19-22)20-21-10-12-23(43-4)13-11-21/h10-15,18-19,37H,5-7,16-17,20H2,1-4H3,(H,35,40).
What are the key properties of N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 624.71 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(diethylamino)prop-1-ynyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 67088869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).