6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen

C28H28FN5O4S — CID 169229564

About 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen

6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen (PubChem CID 169229564) has the molecular formula C28H28FN5O4S and a molecular weight of 549.63 g/mol. Its IUPAC name is 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen
• PubChem CID: 169229564
• Molecular Formula: C28H28FN5O4S
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.18
• IUPAC Name: 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen
• SMILES: O=C(Nc1ccc(F)c(NC(=O)c2cc3ccc(CN4C[C@@H]5NCC54)nc3s2)c1)c1ccc2c(c1)OCCO2.[H][H].[H][H]
• InChI: InChI=1S/C28H24FN5O4S.2H2/c29-19-5-4-17(31-26(35)15-2-6-23-24(9-15)38-8-7-37-23)11-20(19)33-27(36)25-10-16-1-3-18(32-28(16)39-25)13-34-14-21-22(34)12-30-21;;/h1-6,9-11,21-22,30H,7-8,12-14H2,(H,31,35)(H,33,36);2*1H/t21-,22?;;/m0../s1
• InChIKey: YRRCSQKPMUYFJO-JIPKYUQLSA-N
• XLogP: 4.36
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen?

The IUPAC name of 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen (CID 169229564) is 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen?

The canonical SMILES for 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen is O=C(Nc1ccc(F)c(NC(=O)c2cc3ccc(CN4C[C@@H]5NCC54)nc3s2)c1)c1ccc2c(c1)OCCO2.[H][H].[H][H].

What is the InChIKey of 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen?

The InChIKey is YRRCSQKPMUYFJO-JIPKYUQLSA-N. The full InChI is InChI=1S/C28H24FN5O4S.2H2/c29-19-5-4-17(31-26(35)15-2-6-23-24(9-15)38-8-7-37-23)11-20(19)33-27(36)25-10-16-1-3-18(32-28(16)39-25)13-34-14-21-22(34)12-30-21;;/h1-6,9-11,21-22,30H,7-8,12-14H2,(H,31,35)(H,33,36);2*1H/t21-,22?;;/m0../s1.

What are the key properties of 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen?

6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen has a molecular weight of 549.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 169229564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).