2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

C33H34F3N9O6 — CID 176509590

IUPAC2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c(/N=N/c2ccnc(OC)c2)c(N)n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C33H34F3N9O6/c1-3-20-26(43-8-10-44(11-9-43)30(49)24-21(46)5-4-19-28(24)51-17-39-19)27(48)25(42-41-18-6-7-38-23(12-18)50-2)29(37)45(20)13-22(47)40-32-14-31(15-32,16-32)33(34,35)36/h4-7,12,17,46H,3,8-11,13-16,37H2,1-2H3,(H,40,47)/b42-41+
InChIKeyRXGVOARWRROVPZ-WQVHNPAPSA-N
MW709.69 g/mol
LogP4.22
Rot. Bonds9

About 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 176509590) has the molecular formula C33H34F3N9O6 and a molecular weight of 709.69 g/mol. Its IUPAC name is 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID176509590
Molecular FormulaC33H34F3N9O6
Molecular Weight709.69 g/mol
Exact Mass709.26
IUPAC Name2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c(/N=N/c2ccnc(OC)c2)c(N)n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C33H34F3N9O6/c1-3-20-26(43-8-10-44(11-9-43)30(49)24-21(46)5-4-19-28(24)51-17-39-19)27(48)25(42-41-18-6-7-38-23(12-18)50-2)29(37)45(20)13-22(47)40-32-14-31(15-32,16-32)33(34,35)36/h4-7,12,17,46H,3,8-11,13-16,37H2,1-2H3,(H,40,47)/b42-41+
InChIKeyRXGVOARWRROVPZ-WQVHNPAPSA-N
XLogP4.22
TPSA193.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 176509590) is 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c(/N=N/c2ccnc(OC)c2)c(N)n1CC(=O)NC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is RXGVOARWRROVPZ-WQVHNPAPSA-N. The full InChI is InChI=1S/C33H34F3N9O6/c1-3-20-26(43-8-10-44(11-9-43)30(49)24-21(46)5-4-19-28(24)51-17-39-19)27(48)25(42-41-18-6-7-38-23(12-18)50-2)29(37)45(20)13-22(47)40-32-14-31(15-32,16-32)33(34,35)36/h4-7,12,17,46H,3,8-11,13-16,37H2,1-2H3,(H,40,47)/b42-41+.
What are the key properties of 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 709.69 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 176509590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).