2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide

C36H45N11O4 — CID 177160111

About 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide

2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide (PubChem CID 177160111) has the molecular formula C36H45N11O4 and a molecular weight of 695.83 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide
• PubChem CID: 177160111
• Molecular Formula: C36H45N11O4
• Molecular Weight: 695.83 g/mol
• Exact Mass: 695.37
• IUPAC Name: 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CCC32)c(=O)c2nn(-c3ccn(C4CC4)n3)nc2n1CC(=O)NC12CCC1C(C(C)C)C2
• InChI: InChI=1S/C36H45N11O4/c1-5-24-31(43-14-15-44(26-9-8-25(26)43)35(51)30-32(49)20(4)37-18-38-30)33(50)29-34(42-47(41-29)27-11-13-46(40-27)21-6-7-21)45(24)17-28(48)39-36-12-10-23(36)22(16-36)19(2)3/h11,13,18-19,21-23,25-26,49H,5-10,12,14-17H2,1-4H3,(H,39,48)/t22?,23?,25?,26-,36?/m0/s1
• InChIKey: RSRUYYMNLGMFAJ-MLUCUMPXSA-N
• XLogP: 2.91
• TPSA: 169.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.83
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide?

The IUPAC name of 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide (CID 177160111) is 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide.

What is the SMILES notation for 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide?

The canonical SMILES for 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CCC32)c(=O)c2nn(-c3ccn(C4CC4)n3)nc2n1CC(=O)NC12CCC1C(C(C)C)C2.

What is the InChIKey of 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide?

The InChIKey is RSRUYYMNLGMFAJ-MLUCUMPXSA-N. The full InChI is InChI=1S/C36H45N11O4/c1-5-24-31(43-14-15-44(26-9-8-25(26)43)35(51)30-32(49)20(4)37-18-38-30)33(50)29-34(42-47(41-29)27-11-13-46(40-27)21-6-7-21)45(24)17-28(48)39-36-12-10-23(36)22(16-36)19(2)3/h11,13,18-19,21-23,25-26,49H,5-10,12,14-17H2,1-4H3,(H,39,48)/t22?,23?,25?,26-,36?/m0/s1.

What are the key properties of 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide?

2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide has a molecular weight of 695.83 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide is sourced from PubChem (CID 177160111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).