4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

C27H28ClFN2O4 — CID 146758647

About 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (PubChem CID 146758647) has the molecular formula C27H28ClFN2O4 and a molecular weight of 498.98 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.

Molecular Properties

• Compound Name: 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
• PubChem CID: 146758647
• Molecular Formula: C27H28ClFN2O4
• Molecular Weight: 498.98 g/mol
• Exact Mass: 498.17
• IUPAC Name: 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
• SMILES: COc1cc(C(=O)CCC(C)(O)c2cc(CN)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
• InChI: InChI=1S/C27H28ClFN2O4/c1-27(33,10-9-23(32)18-4-8-24(25(14-18)34-2)35-19-5-6-19)26-12-16(15-30)11-22(31-26)17-3-7-21(29)20(28)13-17/h3-4,7-8,11-14,19,33H,5-6,9-10,15,30H2,1-2H3
• InChIKey: ROZBGGKMGBPIEN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.98
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?

The IUPAC name of 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (CID 146758647) is 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.

What is the SMILES notation for 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?

The canonical SMILES for 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc(CN)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.

What is the InChIKey of 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?

The InChIKey is ROZBGGKMGBPIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O4/c1-27(33,10-9-23(32)18-4-8-24(25(14-18)34-2)35-19-5-6-19)26-12-16(15-30)11-22(31-26)17-3-7-21(29)20(28)13-17/h3-4,7-8,11-14,19,33H,5-6,9-10,15,30H2,1-2H3.

What are the key properties of 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?

4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one has a molecular weight of 498.98 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is sourced from PubChem (CID 146758647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).