2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid

C51H59F2N11O6 — CID 169214802

About 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid

2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 169214802) has the molecular formula C51H59F2N11O6 and a molecular weight of 960.10 g/mol. Its IUPAC name is 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
• PubChem CID: 169214802
• Molecular Formula: C51H59F2N11O6
• Molecular Weight: 960.10 g/mol
• Exact Mass: 959.46
• IUPAC Name: 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
• SMILES: O=C(O)Cn1cc(NC(=O)c2cc(CCCCCCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7C[C@H]8C[C@@H]7CO8)nc56)c(C(F)F)n4)CC3)cc(-c3cccnc3)c2)ccc1=O
• InChI: InChI=1S/C51H59F2N11O6/c52-48(53)47-43(58-51(69)42-27-56-63-20-17-44(59-49(42)63)62-29-41-24-40(62)32-70-41)30-64(60-47)39-14-11-33(12-15-39)25-54-18-7-5-3-1-2-4-6-9-34-21-36(35-10-8-19-55-26-35)23-37(22-34)50(68)57-38-13-16-45(65)61(28-38)31-46(66)67/h8,10,13,16-17,19-23,26-28,30,33,39-41,48,54H,1-7,9,11-12,14-15,18,24-25,29,31-32H2,(H,57,68)(H,58,69)(H,66,67)/t33?,39?,40-,41-/m1/s1
• InChIKey: FMSKHKDDXBEURH-OWRYSEMNSA-N
• XLogP: 7.95
• TPSA: 202.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.10
LogP ≤ 5	7.95
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-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid (CID 169214802) is 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid is O=C(O)Cn1cc(NC(=O)c2cc(CCCCCCCCCNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N7C[C@H]8C[C@@H]7CO8)nc56)c(C(F)F)n4)CC3)cc(-c3cccnc3)c2)ccc1=O.

What is the InChIKey of 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The InChIKey is FMSKHKDDXBEURH-OWRYSEMNSA-N. The full InChI is InChI=1S/C51H59F2N11O6/c52-48(53)47-43(58-51(69)42-27-56-63-20-17-44(59-49(42)63)62-29-41-24-40(62)32-70-41)30-64(60-47)39-14-11-33(12-15-39)25-54-18-7-5-3-1-2-4-6-9-34-21-36(35-10-8-19-55-26-35)23-37(22-34)50(68)57-38-13-16-45(65)61(28-38)31-46(66)67/h8,10,13,16-17,19-23,26-28,30,33,39-41,48,54H,1-7,9,11-12,14-15,18,24-25,29,31-32H2,(H,57,68)(H,58,69)(H,66,67)/t33?,39?,40-,41-/m1/s1.

What are the key properties of 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 960.10 g/mol, XLogP of 7.95, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[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]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 169214802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).