4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one

C₁₂₆H₁₂₇ClF₄N₂₀O₅ — CID 157318483

About 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one

4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one (PubChem CID 157318483) has the molecular formula C₁₂₆H₁₂₇ClF₄N₂₀O₅ and a molecular weight of 2112.98 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one
• PubChem CID: 157318483
• Molecular Formula: C₁₂₆H₁₂₇ClF₄N₂₀O₅
• Molecular Weight: 2112.98 g/mol
• Exact Mass: 2110.99
• IUPAC Name: 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one
• SMILES: Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(F)c1.Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(F)c1.Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(F)c1.Cc1ccc(-c2ccn(-c3ccc4c(cnn4C[C@@H](C)CN4CCCC4)c3)c(=O)c2)cc1.O=c1cc(-c2ccc(Cl)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
• InChI: InChI=1S/C27H30N4O.3C25H25FN4O.C24H22ClFN4O/c1-20-5-7-22(8-6-20)23-11-14-30(27(32)16-23)25-9-10-26-24(15-25)17-28-31(26)19-21(2)18-29-12-3-4-13-29;3*1-18-4-6-22(23(26)14-18)19-8-11-29(25(31)16-19)21-5-7-24-20(15-21)17-27-30(24)13-12-28-9-2-3-10-28;25-19-3-5-21(22(26)15-19)17-7-10-29(24(31)14-17)20-4-6-23-18(13-20)16-27-30(23)12-11-28-8-1-2-9-28/h5-11,14-17,21H,3-4,12-13,18-19H2,1-2H3;3*4-8,11,14-17H,2-3,9-10,12-13H2,1H3;3-7,10,13-16H,1-2,8-9,11-12H2/t21-;;;;/m0..../s1
• InChIKey: BDWRLCSJSJLXQB-WUDICJIASA-N
• XLogP: 22.83
• TPSA: 215.30 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2112.98
LogP ≤ 5	22.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one?

The IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one (CID 157318483) is 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one.

What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one?

The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one is Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(F)c1.Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(F)c1.Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(F)c1.Cc1ccc(-c2ccn(-c3ccc4c(cnn4C[C@@H](C)CN4CCCC4)c3)c(=O)c2)cc1.O=c1cc(-c2ccc(Cl)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1.

What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one?

The InChIKey is BDWRLCSJSJLXQB-WUDICJIASA-N. The full InChI is InChI=1S/C27H30N4O.3C25H25FN4O.C24H22ClFN4O/c1-20-5-7-22(8-6-20)23-11-14-30(27(32)16-23)25-9-10-26-24(15-25)17-28-31(26)19-21(2)18-29-12-3-4-13-29;3*1-18-4-6-22(23(26)14-18)19-8-11-29(25(31)16-19)21-5-7-24-20(15-21)17-27-30(24)13-12-28-9-2-3-10-28;25-19-3-5-21(22(26)15-19)17-7-10-29(24(31)14-17)20-4-6-23-18(13-20)16-27-30(23)12-11-28-8-1-2-9-28/h5-11,14-17,21H,3-4,12-13,18-19H2,1-2H3;3*4-8,11,14-17H,2-3,9-10,12-13H2,1H3;3-7,10,13-16H,1-2,8-9,11-12H2/t21-;;;;/m0..../s1.

What are the key properties of 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one?

4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one has a molecular weight of 2112.98 g/mol, XLogP of 22.83, 26 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-fluorophenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;tris(4-(2-fluoro-4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one);4-(4-methylphenyl)-1-[1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]indazol-5-yl]pyridin-2-one is sourced from PubChem (CID 157318483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157318483 — identifiers, structure, computed properties (public domain)

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