4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C55H64ClF3N10O5 — CID 176575730

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 176575730) has the molecular formula C55H64ClF3N10O5 and a molecular weight of 1037.63 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 176575730
• Molecular Formula: C55H64ClF3N10O5
• Molecular Weight: 1037.63 g/mol
• Exact Mass: 1036.47
• IUPAC Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: CC1CNc2ncnc(N3CCC(N)(C(=O)N[C@@H](CCN4CCN(C(=O)CCOCCNC(=O)c5ccc(C6CCN(C(=O)c7cccc8c(C(F)(F)F)cccc78)CC6)cc5)CC4)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C55H64ClF3N10O5/c1-36-34-62-49-48(36)50(64-35-63-49)68-26-20-54(60,21-27-68)53(73)65-46(39-12-14-41(56)15-13-39)18-23-66-28-30-67(31-29-66)47(70)19-32-74-33-22-61-51(71)40-10-8-37(9-11-40)38-16-24-69(25-17-38)52(72)44-6-2-5-43-42(44)4-3-7-45(43)55(57,58)59/h2-15,35-36,38,46H,16-34,60H2,1H3,(H,61,71)(H,65,73)(H,62,63,64)/t36?,46-/m0/s1
• InChIKey: CSWWQVANIWOIAR-MVNXVGKWSA-N
• XLogP: 7.38
• TPSA: 178.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.63
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 176575730) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CC1CNc2ncnc(N3CCC(N)(C(=O)N[C@@H](CCN4CCN(C(=O)CCOCCNC(=O)c5ccc(C6CCN(C(=O)c7cccc8c(C(F)(F)F)cccc78)CC6)cc5)CC4)c4ccc(Cl)cc4)CC3)c21.

What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is CSWWQVANIWOIAR-MVNXVGKWSA-N. The full InChI is InChI=1S/C55H64ClF3N10O5/c1-36-34-62-49-48(36)50(64-35-63-49)68-26-20-54(60,21-27-68)53(73)65-46(39-12-14-41(56)15-13-39)18-23-66-28-30-67(31-29-66)47(70)19-32-74-33-22-61-51(71)40-10-8-37(9-11-40)38-16-24-69(25-17-38)52(72)44-6-2-5-43-42(44)4-3-7-45(43)55(57,58)59/h2-15,35-36,38,46H,16-34,60H2,1H3,(H,61,71)(H,65,73)(H,62,63,64)/t36?,46-/m0/s1.

What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 1037.63 g/mol, XLogP of 7.38, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 176575730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).