N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide

C21H18N6O2S — CID 71014634

IUPACN-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cc(Cc3cccc4[nH]ncc34)nc3[nH]ncc23)c1
InChIInChI=1S/C21H18N6O2S/c1-30(28,29)27-15-6-2-4-13(8-15)17-10-16(24-21-19(17)12-23-26-21)9-14-5-3-7-20-18(14)11-22-25-20/h2-8,10-12,27H,9H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyWAPUMUWDMMEUOT-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.46
Rot. Bonds5

About N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide

N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide (PubChem CID 71014634) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide
PubChem CID71014634
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC NameN-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cc(Cc3cccc4[nH]ncc34)nc3[nH]ncc23)c1
InChIInChI=1S/C21H18N6O2S/c1-30(28,29)27-15-6-2-4-13(8-15)17-10-16(24-21-19(17)12-23-26-21)9-14-5-3-7-20-18(14)11-22-25-20/h2-8,10-12,27H,9H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyWAPUMUWDMMEUOT-UHFFFAOYSA-N
XLogP3.46
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide (CID 71014634) is N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cc(Cc3cccc4[nH]ncc34)nc3[nH]ncc23)c1.
What is the InChIKey of N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide?
The InChIKey is WAPUMUWDMMEUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-30(28,29)27-15-6-2-4-13(8-15)17-10-16(24-21-19(17)12-23-26-21)9-14-5-3-7-20-18(14)11-22-25-20/h2-8,10-12,27H,9H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide?
N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide has a molecular weight of 418.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(1H-indazol-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71014634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).