1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one

C26H28F4N8O2 — CID 156522796

About 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one

1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one (PubChem CID 156522796) has the molecular formula C26H28F4N8O2 and a molecular weight of 560.56 g/mol. Its IUPAC name is 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one
• PubChem CID: 156522796
• Molecular Formula: C26H28F4N8O2
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one
• SMILES: Cc1cc(C(F)(F)F)cc(N2C(=O)N(C[C@@H](O)CN(C)C)CC2c2nc(F)cn2-c2ccc3ccn(C)c3n2)n1
• InChI: InChI=1S/C26H28F4N8O2/c1-15-9-17(26(28,29)30)10-22(31-15)38-19(13-36(25(38)40)12-18(39)11-34(2)3)24-32-20(27)14-37(24)21-6-5-16-7-8-35(4)23(16)33-21/h5-10,14,18-19,39H,11-13H2,1-4H3/t18-,19?/m0/s1
• InChIKey: WPWANMHGVLCRLC-OYKVQYDMSA-N
• XLogP: 3.53
• TPSA: 95.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one?

The IUPAC name of 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one (CID 156522796) is 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one.

What is the SMILES notation for 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one?

The canonical SMILES for 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one is Cc1cc(C(F)(F)F)cc(N2C(=O)N(C[C@@H](O)CN(C)C)CC2c2nc(F)cn2-c2ccc3ccn(C)c3n2)n1.

What is the InChIKey of 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one?

The InChIKey is WPWANMHGVLCRLC-OYKVQYDMSA-N. The full InChI is InChI=1S/C26H28F4N8O2/c1-15-9-17(26(28,29)30)10-22(31-15)38-19(13-36(25(38)40)12-18(39)11-34(2)3)24-32-20(27)14-37(24)21-6-5-16-7-8-35(4)23(16)33-21/h5-10,14,18-19,39H,11-13H2,1-4H3/t18-,19?/m0/s1.

What are the key properties of 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one?

1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one has a molecular weight of 560.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-4-[4-fluoro-1-(1-methylpyrrolo[2,3-b]pyridin-6-yl)imidazol-2-yl]-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidin-2-one is sourced from PubChem (CID 156522796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).