4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one

C29H32ClFN6O5 — CID 158379962

About 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one

4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one (PubChem CID 158379962) has the molecular formula C29H32ClFN6O5 and a molecular weight of 599.06 g/mol. Its IUPAC name is 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one.

Molecular Properties

• Compound Name: 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one
• PubChem CID: 158379962
• Molecular Formula: C29H32ClFN6O5
• Molecular Weight: 599.06 g/mol
• Exact Mass: 598.21
• IUPAC Name: 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one
• SMILES: COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCn1nn[nH]c1=O
• InChI: InChI=1S/C29H32ClFN6O5/c1-28(2,32)19-15-22(17-5-7-21(31)20(30)13-17)33-26(16-19)29(3,40)10-9-23(38)18-6-8-24(25(14-18)41-4)42-12-11-37-27(39)34-35-36-37/h5-8,13-16,40H,9-12,32H2,1-4H3,(H,34,36,39)
• InChIKey: AJEYKXLYJWZZRB-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.06
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one?

The IUPAC name of 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one (CID 158379962) is 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one.

What is the SMILES notation for 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one?

The canonical SMILES for 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one is COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCn1nn[nH]c1=O.

What is the InChIKey of 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one?

The InChIKey is AJEYKXLYJWZZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O5/c1-28(2,32)19-15-22(17-5-7-21(31)20(30)13-17)33-26(16-19)29(3,40)10-9-23(38)18-6-8-24(25(14-18)41-4)42-12-11-37-27(39)34-35-36-37/h5-8,13-16,40H,9-12,32H2,1-4H3,(H,34,36,39).

What are the key properties of 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one?

4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one has a molecular weight of 599.06 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one is sourced from PubChem (CID 158379962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).