1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

C22H21F4N5O — CID 122520254

About 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 122520254) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 122520254
• Molecular Formula: C22H21F4N5O
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.17
• IUPAC Name: 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
• SMILES: O=c1n(Cc2cc3nc(C(F)(F)F)ccc3n2CCCCF)c2cnccc2n1C1CC1
• InChI: InChI=1S/C22H21F4N5O/c23-8-1-2-10-29-15(11-16-17(29)5-6-20(28-16)22(24,25)26)13-30-19-12-27-9-7-18(19)31(21(30)32)14-3-4-14/h5-7,9,11-12,14H,1-4,8,10,13H2
• InChIKey: QKZRZXYBNZODMR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 57.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (CID 122520254) is 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3nc(C(F)(F)F)ccc3n2CCCCF)c2cnccc2n1C1CC1.

What is the InChIKey of 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is QKZRZXYBNZODMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O/c23-8-1-2-10-29-15(11-16-17(29)5-6-20(28-16)22(24,25)26)13-30-19-12-27-9-7-18(19)31(21(30)32)14-3-4-14/h5-7,9,11-12,14H,1-4,8,10,13H2.

What are the key properties of 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 447.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[[1-(4-fluorobutyl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 122520254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).