N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide

C22H17F2N7O4S — CID 154634913

IUPACN-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2ccc(F)c(-n3cc(-c4cnc5[nH]nc(OC)c5c4)nn3)c2F)c1
InChIInChI=1S/C22H17F2N7O4S/c1-34-13-4-3-5-14(9-13)36(32,33)29-17-7-6-16(23)20(19(17)24)31-11-18(26-30-31)12-8-15-21(25-10-12)27-28-22(15)35-2/h3-11,29H,1-2H3,(H,25,27,28)
InChIKeyUHROCBRCFGCHAX-UHFFFAOYSA-N
MW513.49 g/mol
LogP3.30
Rot. Bonds7

About N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide

N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide (PubChem CID 154634913) has the molecular formula C22H17F2N7O4S and a molecular weight of 513.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide
PubChem CID154634913
Molecular FormulaC22H17F2N7O4S
Molecular Weight513.49 g/mol
Exact Mass513.10
IUPAC NameN-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2ccc(F)c(-n3cc(-c4cnc5[nH]nc(OC)c5c4)nn3)c2F)c1
InChIInChI=1S/C22H17F2N7O4S/c1-34-13-4-3-5-14(9-13)36(32,33)29-17-7-6-16(23)20(19(17)24)31-11-18(26-30-31)12-8-15-21(25-10-12)27-28-22(15)35-2/h3-11,29H,1-2H3,(H,25,27,28)
InChIKeyUHROCBRCFGCHAX-UHFFFAOYSA-N
XLogP3.30
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide (CID 154634913) is N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)Nc2ccc(F)c(-n3cc(-c4cnc5[nH]nc(OC)c5c4)nn3)c2F)c1.
What is the InChIKey of N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide?
The InChIKey is UHROCBRCFGCHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O4S/c1-34-13-4-3-5-14(9-13)36(32,33)29-17-7-6-16(23)20(19(17)24)31-11-18(26-30-31)12-8-15-21(25-10-12)27-28-22(15)35-2/h3-11,29H,1-2H3,(H,25,27,28).
What are the key properties of N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide?
N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide has a molecular weight of 513.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 154634913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).