2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide

C33H43FN6O4 — CID 134448969

About 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide

2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide (PubChem CID 134448969) has the molecular formula C33H43FN6O4 and a molecular weight of 606.74 g/mol. Its IUPAC name is 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide
• PubChem CID: 134448969
• Molecular Formula: C33H43FN6O4
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.33
• IUPAC Name: 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide
• SMILES: C=C/C=C\C(F)=C(/C)OC/C=C(/C)Cn1ncc(C(=O)c2cc3cc(OC)c(C(C)CCN(CC)C(=O)CN)cc3[nH]2)c1N
• InChI: InChI=1S/C33H43FN6O4/c1-7-9-10-27(34)23(5)44-14-12-21(3)20-40-33(36)26(19-37-40)32(42)29-15-24-16-30(43-6)25(17-28(24)38-29)22(4)11-13-39(8-2)31(41)18-35/h7,9-10,12,15-17,19,22,38H,1,8,11,13-14,18,20,35-36H2,2-6H3/b10-9-,21-12-,27-23-
• InChIKey: DMFKVFUZNNGAEI-KJTSWYDTSA-N
• XLogP: 5.39
• TPSA: 141.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide?

The IUPAC name of 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide (CID 134448969) is 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide.

What is the SMILES notation for 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide?

The canonical SMILES for 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide is C=C/C=C\C(F)=C(/C)OC/C=C(/C)Cn1ncc(C(=O)c2cc3cc(OC)c(C(C)CCN(CC)C(=O)CN)cc3[nH]2)c1N.

What is the InChIKey of 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide?

The InChIKey is DMFKVFUZNNGAEI-KJTSWYDTSA-N. The full InChI is InChI=1S/C33H43FN6O4/c1-7-9-10-27(34)23(5)44-14-12-21(3)20-40-33(36)26(19-37-40)32(42)29-15-24-16-30(43-6)25(17-28(24)38-29)22(4)11-13-39(8-2)31(41)18-35/h7,9-10,12,15-17,19,22,38H,1,8,11,13-14,18,20,35-36H2,2-6H3/b10-9-,21-12-,27-23-.

What are the key properties of 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide?

2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide has a molecular weight of 606.74 g/mol, XLogP of 5.39, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[2-[5-amino-1-[(Z)-4-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]oxy-2-methylbut-2-enyl]pyrazole-4-carbonyl]-5-methoxy-1H-indol-6-yl]butyl]-N-ethylacetamide is sourced from PubChem (CID 134448969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).