(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

C29H34ClFN2O5 — CID 159834871

About (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (PubChem CID 159834871) has the molecular formula C29H34ClFN2O5 and a molecular weight of 545.05 g/mol. Its IUPAC name is (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
• PubChem CID: 159834871
• Molecular Formula: C29H34ClFN2O5
• Molecular Weight: 545.05 g/mol
• Exact Mass: 544.21
• IUPAC Name: (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
• SMILES: COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C29H34ClFN2O5/c1-17(34)16-38-25-9-7-19(13-26(25)37-5)24(35)10-11-29(4,36)27-15-20(28(2,3)32)14-23(33-27)18-6-8-22(31)21(30)12-18/h6-9,12-15,17,34,36H,10-11,16,32H2,1-5H3/t17-,29-/m1/s1
• InChIKey: WFPABGMSLVRGFA-CQGGRAHPSA-N
• XLogP: 5.37
• TPSA: 114.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.05
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The IUPAC name of (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (CID 159834871) is (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC[C@@H](C)O.

What is the InChIKey of (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The InChIKey is WFPABGMSLVRGFA-CQGGRAHPSA-N. The full InChI is InChI=1S/C29H34ClFN2O5/c1-17(34)16-38-25-9-7-19(13-26(25)37-5)24(35)10-11-29(4,36)27-15-20(28(2,3)32)14-23(33-27)18-6-8-22(31)21(30)12-18/h6-9,12-15,17,34,36H,10-11,16,32H2,1-5H3/t17-,29-/m1/s1.

What are the key properties of (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one has a molecular weight of 545.05 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 159834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).