2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate

C38H29F2N7O5 — CID 135347969

IUPAC2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate
SMILESCC(COC(=O)c1cc(NC(=O)c2ccccc2)ccc1F)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2F)n1
InChIInChI=1S/C38H29F2N7O5/c1-23(21-52-38(51)29-20-27(16-18-31(29)40)43-36(49)25-11-6-3-7-12-25)47-22-41-46-34(47)32-13-8-14-33(44-32)45-37(50)28-19-26(15-17-30(28)39)42-35(48)24-9-4-2-5-10-24/h2-20,22-23H,21H2,1H3,(H,42,48)(H,43,49)(H,44,45,50)
InChIKeyWMYLZZAUFZPEAS-UHFFFAOYSA-N
MW701.69 g/mol
LogP6.79
Rot. Bonds11

About 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate

2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate (PubChem CID 135347969) has the molecular formula C38H29F2N7O5 and a molecular weight of 701.69 g/mol. Its IUPAC name is 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate.

Molecular Properties

Compound Name2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate
PubChem CID135347969
Molecular FormulaC38H29F2N7O5
Molecular Weight701.69 g/mol
Exact Mass701.22
IUPAC Name2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate
SMILESCC(COC(=O)c1cc(NC(=O)c2ccccc2)ccc1F)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2F)n1
InChIInChI=1S/C38H29F2N7O5/c1-23(21-52-38(51)29-20-27(16-18-31(29)40)43-36(49)25-11-6-3-7-12-25)47-22-41-46-34(47)32-13-8-14-33(44-32)45-37(50)28-19-26(15-17-30(28)39)42-35(48)24-9-4-2-5-10-24/h2-20,22-23H,21H2,1H3,(H,42,48)(H,43,49)(H,44,45,50)
InChIKeyWMYLZZAUFZPEAS-UHFFFAOYSA-N
XLogP6.79
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.69
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate?
The IUPAC name of 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate (CID 135347969) is 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate.
What is the SMILES notation for 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate?
The canonical SMILES for 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate is CC(COC(=O)c1cc(NC(=O)c2ccccc2)ccc1F)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2F)n1.
What is the InChIKey of 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate?
The InChIKey is WMYLZZAUFZPEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F2N7O5/c1-23(21-52-38(51)29-20-27(16-18-31(29)40)43-36(49)25-11-6-3-7-12-25)47-22-41-46-34(47)32-13-8-14-33(44-32)45-37(50)28-19-26(15-17-30(28)39)42-35(48)24-9-4-2-5-10-24/h2-20,22-23H,21H2,1H3,(H,42,48)(H,43,49)(H,44,45,50).
What are the key properties of 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate?
2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate has a molecular weight of 701.69 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[(5-benzamido-2-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl 5-benzamido-2-fluorobenzoate is sourced from PubChem (CID 135347969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).