4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C58H71ClF2N12O5 — CID 176577293

About 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 176577293) has the molecular formula C58H71ClF2N12O5 and a molecular weight of 1089.73 g/mol. Its IUPAC name is 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 176577293
• Molecular Formula: C58H71ClF2N12O5
• Molecular Weight: 1089.73 g/mol
• Exact Mass: 1088.53
• IUPAC Name: 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: NC1(C(=O)NC(CCN2CCN(C(=O)C34CCC(CN5CCN(C(=O)c6cccc(C7CCCN(C(=O)CNCc8ccc(F)cc8F)C7)c6)CC5)(C3)OC4)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C58H71ClF2N12O5/c59-45-9-6-40(7-10-45)49(67-54(76)58(62)16-21-70(22-17-58)52-47-12-18-64-51(47)65-39-66-52)13-20-68-23-29-72(30-24-68)55(77)56-14-15-57(36-56,78-38-56)37-69-25-27-71(28-26-69)53(75)42-4-1-3-41(31-42)44-5-2-19-73(35-44)50(74)34-63-33-43-8-11-46(60)32-48(43)61/h1,3-4,6-12,18,31-32,39,44,49,63H,2,5,13-17,19-30,33-38,62H2,(H,67,76)(H,64,65,66)
• InChIKey: XWZIXAVKJISIPB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 188.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 176577293) is 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)NC(CCN2CCN(C(=O)C34CCC(CN5CCN(C(=O)c6cccc(C7CCCN(C(=O)CNCc8ccc(F)cc8F)C7)c6)CC5)(C3)OC4)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is XWZIXAVKJISIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H71ClF2N12O5/c59-45-9-6-40(7-10-45)49(67-54(76)58(62)16-21-70(22-17-58)52-47-12-18-64-51(47)65-39-66-52)13-20-68-23-29-72(30-24-68)55(77)56-14-15-57(36-56,78-38-56)37-69-25-27-71(28-26-69)53(75)42-4-1-3-41(31-42)44-5-2-19-73(35-44)50(74)34-63-33-43-8-11-46(60)32-48(43)61/h1,3-4,6-12,18,31-32,39,44,49,63H,2,5,13-17,19-30,33-38,62H2,(H,67,76)(H,64,65,66).

What are the key properties of 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 1089.73 g/mol, XLogP of 5.47, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 176577293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).