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

C25H17F2N7O3S — CID 154634911

IUPACN-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]naphthalene-2-sulfonamide
SMILESCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccc6ccccc6c5)c4F)nn3)cc12
InChIInChI=1S/C25H17F2N7O3S/c1-37-25-18-11-16(12-28-24(18)30-31-25)21-13-34(33-29-21)23-19(26)8-9-20(22(23)27)32-38(35,36)17-7-6-14-4-2-3-5-15(14)10-17/h2-13,32H,1H3,(H,28,30,31)
InChIKeyQDSIBBLWWQMLJU-UHFFFAOYSA-N
MW533.52 g/mol
LogP4.45
Rot. Bonds6

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

N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]naphthalene-2-sulfonamide (PubChem CID 154634911) has the molecular formula C25H17F2N7O3S and a molecular weight of 533.52 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]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]naphthalene-2-sulfonamide
PubChem CID154634911
Molecular FormulaC25H17F2N7O3S
Molecular Weight533.52 g/mol
Exact Mass533.11
IUPAC NameN-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]naphthalene-2-sulfonamide
SMILESCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccc6ccccc6c5)c4F)nn3)cc12
InChIInChI=1S/C25H17F2N7O3S/c1-37-25-18-11-16(12-28-24(18)30-31-25)21-13-34(33-29-21)23-19(26)8-9-20(22(23)27)32-38(35,36)17-7-6-14-4-2-3-5-15(14)10-17/h2-13,32H,1H3,(H,28,30,31)
InChIKeyQDSIBBLWWQMLJU-UHFFFAOYSA-N
XLogP4.45
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 54.45
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]naphthalene-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]naphthalene-2-sulfonamide (CID 154634911) is N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]naphthalene-2-sulfonamide.
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]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]naphthalene-2-sulfonamide is COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccc6ccccc6c5)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]naphthalene-2-sulfonamide?
The InChIKey is QDSIBBLWWQMLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N7O3S/c1-37-25-18-11-16(12-28-24(18)30-31-25)21-13-34(33-29-21)23-19(26)8-9-20(22(23)27)32-38(35,36)17-7-6-14-4-2-3-5-15(14)10-17/h2-13,32H,1H3,(H,28,30,31).
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]naphthalene-2-sulfonamide?
N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]naphthalene-2-sulfonamide has a molecular weight of 533.52 g/mol, XLogP of 4.45, 6 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]naphthalene-2-sulfonamide is sourced from PubChem (CID 154634911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).