N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

C40H36F8N8O6S2 — CID 123579608

IUPACN-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3n[nH]c(C4CC4(F)F)c3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3n[nH]c([C@H]4CC4(F)F)c3c2)c1F
InChIInChI=1S/2C20H18F4N4O3S/c2*1-2-5-32(30,31)28-14-4-3-13(21)16(17(14)22)15(29)7-10-6-11-18(12-8-20(12,23)24)26-27-19(11)25-9-10/h2*3-4,6,9,12,28H,2,5,7-8H2,1H3,(H,25,26,27)/t12-;/m1./s1
InChIKeyKFKDTOJWLLIPMJ-UTONKHPSSA-N
MW940.90 g/mol
LogP7.87
Rot. Bonds16

About N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 123579608) has the molecular formula C40H36F8N8O6S2 and a molecular weight of 940.90 g/mol. Its IUPAC name is N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID123579608
Molecular FormulaC40H36F8N8O6S2
Molecular Weight940.90 g/mol
Exact Mass940.21
IUPAC NameN-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3n[nH]c(C4CC4(F)F)c3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3n[nH]c([C@H]4CC4(F)F)c3c2)c1F
InChIInChI=1S/2C20H18F4N4O3S/c2*1-2-5-32(30,31)28-14-4-3-13(21)16(17(14)22)15(29)7-10-6-11-18(12-8-20(12,23)24)26-27-19(11)25-9-10/h2*3-4,6,9,12,28H,2,5,7-8H2,1H3,(H,25,26,27)/t12-;/m1./s1
InChIKeyKFKDTOJWLLIPMJ-UTONKHPSSA-N
XLogP7.87
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.90
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

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Related Compounds

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CID 139369660
2,6-difluoro-N-(3-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 44223152
2,6-difluoro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 44223692
N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44223693
N-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44223890
2,6-difluoro-3-(propylsulfonylamino)-N-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
CID 44223895
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-fluorobenzenesulfonamide
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N-[2,4-difluoro-3-[5-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 139369547
N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide
CID 139369564
N-{3-[5-(4-chlorophenyl)-1H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
CID 139369613
N-[3-[5-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 139369617
N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 139369618

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 123579608) is N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3n[nH]c(C4CC4(F)F)c3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3n[nH]c([C@H]4CC4(F)F)c3c2)c1F.
What is the InChIKey of N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is KFKDTOJWLLIPMJ-UTONKHPSSA-N. The full InChI is InChI=1S/2C20H18F4N4O3S/c2*1-2-5-32(30,31)28-14-4-3-13(21)16(17(14)22)15(29)7-10-6-11-18(12-8-20(12,23)24)26-27-19(11)25-9-10/h2*3-4,6,9,12,28H,2,5,7-8H2,1H3,(H,25,26,27)/t12-;/m1./s1.
What are the key properties of N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 940.90 g/mol, XLogP of 7.87, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-[(1R)-2,2-difluorocyclopropyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 123579608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).