1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide

C27H25ClFN5O3 — CID 166165561

About 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide

1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide (PubChem CID 166165561) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide
• PubChem CID: 166165561
• Molecular Formula: C27H25ClFN5O3
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.16
• IUPAC Name: 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide
• SMILES: Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCC(C)(C(N)=O)C5)c4)c3O)cc2Cl)c1=O
• InChI: InChI=1S/C27H25ClFN5O3/c1-27(25(30)36)6-8-33(15-27)23-12-17(5-7-31-23)20-14-18(29)13-19(24(20)35)16-3-4-22(21(28)11-16)34-10-9-32(2)26(34)37/h3-5,7,9-14,35H,6,8,15H2,1-2H3,(H2,30,36)
• InChIKey: DFETWZQOTKJOTM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 106.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide?

The IUPAC name of 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide (CID 166165561) is 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide?

The canonical SMILES for 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCC(C)(C(N)=O)C5)c4)c3O)cc2Cl)c1=O.

What is the InChIKey of 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide?

The InChIKey is DFETWZQOTKJOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c1-27(25(30)36)6-8-33(15-27)23-12-17(5-7-31-23)20-14-18(29)13-19(24(20)35)16-3-4-22(21(28)11-16)34-10-9-32(2)26(34)37/h3-5,7,9-14,35H,6,8,15H2,1-2H3,(H2,30,36).

What are the key properties of 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide?

1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide has a molecular weight of 521.98 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166165561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).