2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid

C53H61F3N10O7 — CID 176801891

About 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid

2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 176801891) has the molecular formula C53H61F3N10O7 and a molecular weight of 1007.13 g/mol. Its IUPAC name is 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
• PubChem CID: 176801891
• Molecular Formula: C53H61F3N10O7
• Molecular Weight: 1007.13 g/mol
• Exact Mass: 1006.47
• IUPAC Name: 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
• SMILES: COc1cc(-c2ccc(F)c(CCCCCCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7C[C@H]8C[C@@H]7CO8)nc56)c(C(F)F)n4)CC3)c2)ccc1C(=O)Nc1ccc(=O)n(CC(=O)O)c1
• InChI: InChI=1S/C53H61F3N10O7/c1-72-45-24-35(12-17-41(45)52(70)59-37-14-19-47(67)63(28-37)31-48(68)69)34-13-18-43(54)36(23-34)9-7-5-3-2-4-6-8-21-57-26-33-10-15-38(16-11-33)66-30-44(49(62-66)50(55)56)60-53(71)42-27-58-65-22-20-46(61-51(42)65)64-29-40-25-39(64)32-73-40/h12-14,17-20,22-24,27-28,30,33,38-40,50,57H,2-11,15-16,21,25-26,29,31-32H2,1H3,(H,59,70)(H,60,71)(H,68,69)/t33?,38?,39-,40-/m1/s1
• InChIKey: WSKHEMAHBZGFHP-IQYOTDRYSA-N
• XLogP: 8.70
• TPSA: 199.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.13
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid (CID 176801891) is 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid is COc1cc(-c2ccc(F)c(CCCCCCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7C[C@H]8C[C@@H]7CO8)nc56)c(C(F)F)n4)CC3)c2)ccc1C(=O)Nc1ccc(=O)n(CC(=O)O)c1.

What is the InChIKey of 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The InChIKey is WSKHEMAHBZGFHP-IQYOTDRYSA-N. The full InChI is InChI=1S/C53H61F3N10O7/c1-72-45-24-35(12-17-41(45)52(70)59-37-14-19-47(67)63(28-37)31-48(68)69)34-13-18-43(54)36(23-34)9-7-5-3-2-4-6-8-21-57-26-33-10-15-38(16-11-33)66-30-44(49(62-66)50(55)56)60-53(71)42-27-58-65-22-20-46(61-51(42)65)64-29-40-25-39(64)32-73-40/h12-14,17-20,22-24,27-28,30,33,38-40,50,57H,2-11,15-16,21,25-26,29,31-32H2,1H3,(H,59,70)(H,60,71)(H,68,69)/t33?,38?,39-,40-/m1/s1.

What are the key properties of 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 1007.13 g/mol, XLogP of 8.70, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[3-[9-[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methylamino]nonyl]-4-fluorophenyl]-2-methoxybenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 176801891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).