5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

C27H27FN4O3 — CID 70271455

About 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one

5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (PubChem CID 70271455) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

Molecular Properties

• Compound Name: 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• PubChem CID: 70271455
• Molecular Formula: C27H27FN4O3
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.21
• IUPAC Name: 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
• SMILES: COc1cc(Nc2cc(C3CC3)cn([C@@H](CO)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H27FN4O3/c1-17-13-31(16-29-17)24-10-9-22(12-26(24)35-2)30-23-11-20(18-3-4-18)14-32(27(23)34)25(15-33)19-5-7-21(28)8-6-19/h5-14,16,18,25,30,33H,3-4,15H2,1-2H3/t25-/m0/s1
• InChIKey: GTYMWXSPWCSOMH-VWLOTQADSA-N
• XLogP: 4.69
• TPSA: 81.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The IUPAC name of 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one (CID 70271455) is 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one.

What is the SMILES notation for 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The canonical SMILES for 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is COc1cc(Nc2cc(C3CC3)cn([C@@H](CO)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

The InChIKey is GTYMWXSPWCSOMH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-17-13-31(16-29-17)24-10-9-22(12-26(24)35-2)30-23-11-20(18-3-4-18)14-32(27(23)34)25(15-33)19-5-7-21(28)8-6-19/h5-14,16,18,25,30,33H,3-4,15H2,1-2H3/t25-/m0/s1.

What are the key properties of 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one?

5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one has a molecular weight of 474.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one is sourced from PubChem (CID 70271455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).