4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one

C30H29ClFN3O4 — CID 157413584

About 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one (PubChem CID 157413584) has the molecular formula C30H29ClFN3O4 and a molecular weight of 550.03 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one
• PubChem CID: 157413584
• Molecular Formula: C30H29ClFN3O4
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.18
• IUPAC Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1Cn1ccnc1
• InChI: InChI=1S/C30H29ClFN3O4/c1-38-26-9-10-28(34-29(26)20-5-8-24(32)23(31)15-20)30(37,22-6-7-22)12-11-25(36)19-3-4-21(27(16-19)39-2)17-35-14-13-33-18-35/h3-5,8-10,13-16,18,22,37H,6-7,11-12,17H2,1-2H3
• InChIKey: DCCGDBDUWCISKS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one?

The IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one (CID 157413584) is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one.

What is the SMILES notation for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one?

The canonical SMILES for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one is COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1Cn1ccnc1.

What is the InChIKey of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one?

The InChIKey is DCCGDBDUWCISKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN3O4/c1-38-26-9-10-28(34-29(26)20-5-8-24(32)23(31)15-20)30(37,22-6-7-22)12-11-25(36)19-3-4-21(27(16-19)39-2)17-35-14-13-33-18-35/h3-5,8-10,13-16,18,22,37H,6-7,11-12,17H2,1-2H3.

What are the key properties of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one?

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one has a molecular weight of 550.03 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one is sourced from PubChem (CID 157413584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).