N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide

C28H30N8O5 — CID 88582193

About N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide

N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide (PubChem CID 88582193) has the molecular formula C28H30N8O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide.

Molecular Properties

• Compound Name: N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide
• PubChem CID: 88582193
• Molecular Formula: C28H30N8O5
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.23
• IUPAC Name: N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)c1cc3nc(N(c4cn[nH]c4)C4CCNCC4)ccc3o1)C2
• InChI: InChI=1S/C28H30N8O5/c1-40-20-3-2-17-14-35(27(38)21(17)10-20)15-23(34-28(39)30-16-37)25-11-22-24(41-25)4-5-26(33-22)36(19-12-31-32-13-19)18-6-8-29-9-7-18/h2-5,10-13,16,18,23,29H,6-9,14-15H2,1H3,(H,31,32)(H2,30,34,37,39)/t23-/m0/s1
• InChIKey: HXYLIEACUSCNKF-QHCPKHFHSA-N
• XLogP: 2.60
• TPSA: 157.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide?

The IUPAC name of N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide (CID 88582193) is N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide.

What is the SMILES notation for N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide?

The canonical SMILES for N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)c1cc3nc(N(c4cn[nH]c4)C4CCNCC4)ccc3o1)C2.

What is the InChIKey of N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide?

The InChIKey is HXYLIEACUSCNKF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N8O5/c1-40-20-3-2-17-14-35(27(38)21(17)10-20)15-23(34-28(39)30-16-37)25-11-22-24(41-25)4-5-26(33-22)36(19-12-31-32-13-19)18-6-8-29-9-7-18/h2-5,10-13,16,18,23,29H,6-9,14-15H2,1H3,(H,31,32)(H2,30,34,37,39)/t23-/m0/s1.

What are the key properties of N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide?

N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide has a molecular weight of 558.60 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]ethyl]carbamoyl]formamide is sourced from PubChem (CID 88582193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).