N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C23H18F2N8O3S — CID 139369618

IUPACN-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(-c5nn[nH]n5)cc4)cc23)c1F
InChIInChI=1S/C23H18F2N8O3S/c1-2-9-37(35,36)31-17-8-7-16(24)18(19(17)25)21(34)20-15-10-14(11-26-23(15)28-27-20)12-3-5-13(6-4-12)22-29-32-33-30-22/h3-8,10-11,31H,2,9H2,1H3,(H,26,27,28)(H,29,30,32,33)
InChIKeyVTMRDEYQLNFVLV-UHFFFAOYSA-N
MW524.51 g/mol
LogP3.47
Rot. Bonds8

About N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 139369618) has the molecular formula C23H18F2N8O3S and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID139369618
Molecular FormulaC23H18F2N8O3S
Molecular Weight524.51 g/mol
Exact Mass524.12
IUPAC NameN-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(-c5nn[nH]n5)cc4)cc23)c1F
InChIInChI=1S/C23H18F2N8O3S/c1-2-9-37(35,36)31-17-8-7-16(24)18(19(17)25)21(34)20-15-10-14(11-26-23(15)28-27-20)12-3-5-13(6-4-12)22-29-32-33-30-22/h3-8,10-11,31H,2,9H2,1H3,(H,26,27,28)(H,29,30,32,33)
InChIKeyVTMRDEYQLNFVLV-UHFFFAOYSA-N
XLogP3.47
TPSA159.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of 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) is N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(-c5nn[nH]n5)cc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is VTMRDEYQLNFVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N8O3S/c1-2-9-37(35,36)31-17-8-7-16(24)18(19(17)25)21(34)20-15-10-14(11-26-23(15)28-27-20)12-3-5-13(6-4-12)22-29-32-33-30-22/h3-8,10-11,31H,2,9H2,1H3,(H,26,27,28)(H,29,30,32,33).
What are the key properties of N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 524.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).