propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate

C30H27FN4O4 — CID 118737373

IUPACpropyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIInChI=1S/C30H27FN4O4/c1-2-14-39-30(38)19-8-10-24(11-9-19)34-28(36)21-5-3-4-20(15-21)25-16-22(6-7-23(25)17-32)29(37)35-27-12-13-33-18-26(27)31/h3-13,15-16,18H,2,14,17,32H2,1H3,(H,34,36)(H,33,35,37)
InChIKeyBVBCZQBLIUOMLI-UHFFFAOYSA-N
MW526.57 g/mol
LogP5.42
Rot. Bonds9

About propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate

propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate (PubChem CID 118737373) has the molecular formula C30H27FN4O4 and a molecular weight of 526.57 g/mol. Its IUPAC name is propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
PubChem CID118737373
Molecular FormulaC30H27FN4O4
Molecular Weight526.57 g/mol
Exact Mass526.20
IUPAC Namepropyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIInChI=1S/C30H27FN4O4/c1-2-14-39-30(38)19-8-10-24(11-9-19)34-28(36)21-5-3-4-20(15-21)25-16-22(6-7-23(25)17-32)29(37)35-27-12-13-33-18-26(27)31/h3-13,15-16,18H,2,14,17,32H2,1H3,(H,34,36)(H,33,35,37)
InChIKeyBVBCZQBLIUOMLI-UHFFFAOYSA-N
XLogP5.42
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The IUPAC name of propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate (CID 118737373) is propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1.
What is the InChIKey of propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The InChIKey is BVBCZQBLIUOMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4/c1-2-14-39-30(38)19-8-10-24(11-9-19)34-28(36)21-5-3-4-20(15-21)25-16-22(6-7-23(25)17-32)29(37)35-27-12-13-33-18-26(27)31/h3-13,15-16,18H,2,14,17,32H2,1H3,(H,34,36)(H,33,35,37).
What are the key properties of propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate has a molecular weight of 526.57 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate is sourced from PubChem (CID 118737373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).