N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide

C52H63F2N13O6 — CID 170770905

About N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide

N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170770905) has the molecular formula C52H63F2N13O6 and a molecular weight of 1004.16 g/mol. Its IUPAC name is N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide
• PubChem CID: 170770905
• Molecular Formula: C52H63F2N13O6
• Molecular Weight: 1004.16 g/mol
• Exact Mass: 1003.50
• IUPAC Name: N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide
• SMILES: [H]/N=C\c1cnn2cc(OCC)cc(-c3ccc(N4CCC(COC/C(N)=C/N(N)CCCN5CCN(c6ccc7c(c6)CN(C(CCC=O)C(=O)NC)C7=O)CC5)(NC(=O)c5cc(F)ccc5F)CC4)nc3)c12
• InChI: InChI=1S/C52H63F2N13O6/c1-3-73-41-26-43(48-37(27-55)29-60-67(48)32-41)35-7-12-47(59-28-35)64-17-13-52(14-18-64,61-49(69)44-25-38(53)8-11-45(44)54)34-72-33-39(56)31-65(57)16-5-15-62-19-21-63(22-20-62)40-9-10-42-36(24-40)30-66(51(42)71)46(6-4-23-68)50(70)58-2/h7-12,23-29,31-32,46,55H,3-6,13-22,30,33-34,56-57H2,1-2H3,(H,58,70)(H,61,69)/b39-31-,55-27-
• InChIKey: MNHJSCWFVUSYPK-HEIPWCKDSA-N
• XLogP: 4.09
• TPSA: 233.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.16
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide?

The IUPAC name of N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide (CID 170770905) is N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide.

What is the SMILES notation for N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide?

The canonical SMILES for N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide is [H]/N=C\c1cnn2cc(OCC)cc(-c3ccc(N4CCC(COC/C(N)=C/N(N)CCCN5CCN(c6ccc7c(c6)CN(C(CCC=O)C(=O)NC)C7=O)CC5)(NC(=O)c5cc(F)ccc5F)CC4)nc3)c12.

What is the InChIKey of N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide?

The InChIKey is MNHJSCWFVUSYPK-HEIPWCKDSA-N. The full InChI is InChI=1S/C52H63F2N13O6/c1-3-73-41-26-43(48-37(27-55)29-60-67(48)32-41)35-7-12-47(59-28-35)64-17-13-52(14-18-64,61-49(69)44-25-38(53)8-11-45(44)54)34-72-33-39(56)31-65(57)16-5-15-62-19-21-63(22-20-62)40-9-10-42-36(24-40)30-66(51(42)71)46(6-4-23-68)50(70)58-2/h7-12,23-29,31-32,46,55H,3-6,13-22,30,33-34,56-57H2,1-2H3,(H,58,70)(H,61,69)/b39-31-,55-27-.

What are the key properties of N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide?

N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 1004.16 g/mol, XLogP of 4.09, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(Z)-2-amino-3-[amino-[3-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]amino]prop-2-enoxy]methyl]-1-[5-(6-ethoxy-3-methanimidoylpyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170770905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).