N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide

C18H12ClF2N5O2S — CID 86269191

IUPACN-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide
SMILESNc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C18H12ClF2N5O2S/c19-12-5-17(14(21)6-13(12)20)29(27,28)26-10-3-1-9(2-4-10)15-7-16-11(8-23-15)18(22)25-24-16/h1-8,26H,(H3,22,24,25)
InChIKeyIFMLMINZIPJKGI-UHFFFAOYSA-N
MW435.84 g/mol
LogP3.94
Rot. Bonds4

About N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide

N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide (PubChem CID 86269191) has the molecular formula C18H12ClF2N5O2S and a molecular weight of 435.84 g/mol. Its IUPAC name is N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide
PubChem CID86269191
Molecular FormulaC18H12ClF2N5O2S
Molecular Weight435.84 g/mol
Exact Mass435.04
IUPAC NameN-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide
SMILESNc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12
InChIInChI=1S/C18H12ClF2N5O2S/c19-12-5-17(14(21)6-13(12)20)29(27,28)26-10-3-1-9(2-4-10)15-7-16-11(8-23-15)18(22)25-24-16/h1-8,26H,(H3,22,24,25)
InChIKeyIFMLMINZIPJKGI-UHFFFAOYSA-N
XLogP3.94
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide (CID 86269191) is N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide is Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3)ncc12.
What is the InChIKey of N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide?
The InChIKey is IFMLMINZIPJKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O2S/c19-12-5-17(14(21)6-13(12)20)29(27,28)26-10-3-1-9(2-4-10)15-7-16-11(8-23-15)18(22)25-24-16/h1-8,26H,(H3,22,24,25).
What are the key properties of N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide?
N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide has a molecular weight of 435.84 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 86269191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).