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

C30H26F2N4O4 — CID 71505860

IUPACpropyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate
SMILESCCCOC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIInChI=1S/C30H26F2N4O4/c1-2-12-40-30(39)21-8-9-24(31)27(15-21)36-28(37)19-5-3-4-18(13-19)23-14-20(6-7-22(23)16-33)29(38)35-26-10-11-34-17-25(26)32/h3-11,13-15,17H,2,12,16,33H2,1H3,(H,36,37)(H,34,35,38)
InChIKeyODLKMJZPUNGLRA-UHFFFAOYSA-N
MW544.56 g/mol
LogP5.56
Rot. Bonds9

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

propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate (PubChem CID 71505860) has the molecular formula C30H26F2N4O4 and a molecular weight of 544.56 g/mol. Its IUPAC name is propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Namepropyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate
PubChem CID71505860
Molecular FormulaC30H26F2N4O4
Molecular Weight544.56 g/mol
Exact Mass544.19
IUPAC Namepropyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate
SMILESCCCOC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIInChI=1S/C30H26F2N4O4/c1-2-12-40-30(39)21-8-9-24(31)27(15-21)36-28(37)19-5-3-4-18(13-19)23-14-20(6-7-22(23)16-33)29(38)35-26-10-11-34-17-25(26)32/h3-11,13-15,17H,2,12,16,33H2,1H3,(H,36,37)(H,34,35,38)
InChIKeyODLKMJZPUNGLRA-UHFFFAOYSA-N
XLogP5.56
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate?
The IUPAC name of propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate (CID 71505860) is propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate.
What is the SMILES notation for propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate?
The canonical SMILES for propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate is CCCOC(=O)c1ccc(F)c(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1.
What is the InChIKey of propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate?
The InChIKey is ODLKMJZPUNGLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O4/c1-2-12-40-30(39)21-8-9-24(31)27(15-21)36-28(37)19-5-3-4-18(13-19)23-14-20(6-7-22(23)16-33)29(38)35-26-10-11-34-17-25(26)32/h3-11,13-15,17H,2,12,16,33H2,1H3,(H,36,37)(H,34,35,38).
What are the key properties of propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate?
propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate has a molecular weight of 544.56 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 71505860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).