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

C27H19F2N7O3S — CID 138393294

IUPACN-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide
SMILESCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12
InChIInChI=1S/C27H19F2N7O3S/c1-39-27-20-13-18(14-30-26(20)32-33-27)23-15-36(35-31-23)25-21(28)10-11-22(24(25)29)34-40(37,38)19-9-5-8-17(12-19)16-6-3-2-4-7-16/h2-15,34H,1H3,(H,30,32,33)
InChIKeyQRDCOOSKIFYKIQ-UHFFFAOYSA-N
MW559.56 g/mol
LogP4.96
Rot. Bonds7

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

N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide (PubChem CID 138393294) has the molecular formula C27H19F2N7O3S and a molecular weight of 559.56 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-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide
PubChem CID138393294
Molecular FormulaC27H19F2N7O3S
Molecular Weight559.56 g/mol
Exact Mass559.12
IUPAC NameN-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide
SMILESCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12
InChIInChI=1S/C27H19F2N7O3S/c1-39-27-20-13-18(14-30-26(20)32-33-27)23-15-36(35-31-23)25-21(28)10-11-22(24(25)29)34-40(37,38)19-9-5-8-17(12-19)16-6-3-2-4-7-16/h2-15,34H,1H3,(H,30,32,33)
InChIKeyQRDCOOSKIFYKIQ-UHFFFAOYSA-N
XLogP4.96
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-phenylbenzenesulfonamide?
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-phenylbenzenesulfonamide (CID 138393294) is N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide.
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-phenylbenzenesulfonamide?
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-phenylbenzenesulfonamide is COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12.
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-phenylbenzenesulfonamide?
The InChIKey is QRDCOOSKIFYKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N7O3S/c1-39-27-20-13-18(14-30-26(20)32-33-27)23-15-36(35-31-23)25-21(28)10-11-22(24(25)29)34-40(37,38)19-9-5-8-17(12-19)16-6-3-2-4-7-16/h2-15,34H,1H3,(H,30,32,33).
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-phenylbenzenesulfonamide?
N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide has a molecular weight of 559.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenylbenzenesulfonamide is sourced from PubChem (CID 138393294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).