methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate

C29H23F2N3O4 — CID 149474831

IUPACmethyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Cc4ccncc4F)ccc3CN)c2)c(F)c1
InChIInChI=1S/C29H23F2N3O4/c1-38-29(37)21-7-8-26(24(30)13-21)34-28(36)20-4-2-3-17(11-20)23-12-19(5-6-22(23)15-32)27(35)14-18-9-10-33-16-25(18)31/h2-13,16H,14-15,32H2,1H3,(H,34,36)
InChIKeyZCBOUVRDYIGUSU-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.95
Rot. Bonds8

About methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate

methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate (PubChem CID 149474831) has the molecular formula C29H23F2N3O4 and a molecular weight of 515.52 g/mol. Its IUPAC name is methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
PubChem CID149474831
Molecular FormulaC29H23F2N3O4
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Namemethyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Cc4ccncc4F)ccc3CN)c2)c(F)c1
InChIInChI=1S/C29H23F2N3O4/c1-38-29(37)21-7-8-26(24(30)13-21)34-28(36)20-4-2-3-17(11-20)23-12-19(5-6-22(23)15-32)27(35)14-18-9-10-33-16-25(18)31/h2-13,16H,14-15,32H2,1H3,(H,34,36)
InChIKeyZCBOUVRDYIGUSU-UHFFFAOYSA-N
XLogP4.95
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate (CID 149474831) is methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate is COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Cc4ccncc4F)ccc3CN)c2)c(F)c1.
What is the InChIKey of methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate?
The InChIKey is ZCBOUVRDYIGUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4/c1-38-29(37)21-7-8-26(24(30)13-21)34-28(36)20-4-2-3-17(11-20)23-12-19(5-6-22(23)15-32)27(35)14-18-9-10-33-16-25(18)31/h2-13,16H,14-15,32H2,1H3,(H,34,36).
What are the key properties of methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate?
methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate has a molecular weight of 515.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 149474831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).