N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide

C42H41FN10O6S2 — CID 123296397

About N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide

N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide (PubChem CID 123296397) has the molecular formula C42H41FN10O6S2 and a molecular weight of 864.99 g/mol. Its IUPAC name is N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 123296397
• Molecular Formula: C42H41FN10O6S2
• Molecular Weight: 864.99 g/mol
• Exact Mass: 864.26
• IUPAC Name: N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
• SMILES: C=S(=O)(c1ccc(CNC(=O)c2cc3ccncc3o2)cc1)c1ccc(NCCN2CCC(NS(=O)(=O)c3ccc(CNC(=O)c4cnc5[nH]ncc5c4)cc3)C(F)C2)nc1
• InChI: InChI=1S/C42H41FN10O6S2/c1-60(56,32-6-2-27(3-7-32)21-49-42(55)37-19-29-12-14-44-25-38(29)59-37)34-10-11-39(46-24-34)45-15-17-53-16-13-36(35(43)26-53)52-61(57,58)33-8-4-28(5-9-33)20-48-41(54)31-18-30-23-50-51-40(30)47-22-31/h2-12,14,18-19,22-25,35-36,52H,1,13,15-17,20-21,26H2,(H,45,46)(H,48,54)(H,49,55)(H,47,50,51)
• InChIKey: XATFTOYXRXGLRH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 217.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.99
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide (CID 123296397) is N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide is C=S(=O)(c1ccc(CNC(=O)c2cc3ccncc3o2)cc1)c1ccc(NCCN2CCC(NS(=O)(=O)c3ccc(CNC(=O)c4cnc5[nH]ncc5c4)cc3)C(F)C2)nc1.

What is the InChIKey of N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide?

The InChIKey is XATFTOYXRXGLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN10O6S2/c1-60(56,32-6-2-27(3-7-32)21-49-42(55)37-19-29-12-14-44-25-38(29)59-37)34-10-11-39(46-24-34)45-15-17-53-16-13-36(35(43)26-53)52-61(57,58)33-8-4-28(5-9-33)20-48-41(54)31-18-30-23-50-51-40(30)47-22-31/h2-12,14,18-19,22-25,35-36,52H,1,13,15-17,20-21,26H2,(H,45,46)(H,48,54)(H,49,55)(H,47,50,51).

What are the key properties of N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide?

N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 864.99 g/mol, XLogP of 4.29, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[6-[2-[3-fluoro-4-[[4-[(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)methyl]phenyl]sulfonylamino]piperidin-1-yl]ethylamino]-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 123296397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).