1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one

C29H28F3N7O — CID 67054817

About 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one

1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one (PubChem CID 67054817) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
• PubChem CID: 67054817
• Molecular Formula: C29H28F3N7O
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.23
• IUPAC Name: 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
• SMILES: CN(c1ccc(-n2c(-c3cc(-c4cnc5[nH]ccc5c4)ccn3)cn(C)c2=O)cc1C(F)(F)F)C1CCNCC1
• InChI: InChI=1S/C29H28F3N7O/c1-37-17-26(24-14-18(5-11-34-24)20-13-19-6-12-35-27(19)36-16-20)39(28(37)40)22-3-4-25(23(15-22)29(30,31)32)38(2)21-7-9-33-10-8-21/h3-6,11-17,21,33H,7-10H2,1-2H3,(H,35,36)
• InChIKey: FSMVEMSXCYDGNO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 83.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?

The IUPAC name of 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one (CID 67054817) is 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.

What is the SMILES notation for 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?

The canonical SMILES for 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one is CN(c1ccc(-n2c(-c3cc(-c4cnc5[nH]ccc5c4)ccn3)cn(C)c2=O)cc1C(F)(F)F)C1CCNCC1.

What is the InChIKey of 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?

The InChIKey is FSMVEMSXCYDGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-37-17-26(24-14-18(5-11-34-24)20-13-19-6-12-35-27(19)36-16-20)39(28(37)40)22-3-4-25(23(15-22)29(30,31)32)38(2)21-7-9-33-10-8-21/h3-6,11-17,21,33H,7-10H2,1-2H3,(H,35,36).

What are the key properties of 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one?

1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one has a molecular weight of 547.59 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[4-[methyl(piperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one is sourced from PubChem (CID 67054817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).