(2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol

C18H20F4N4O2 — CID 123971466

About (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol

(2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol (PubChem CID 123971466) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol.

Molecular Properties

• Compound Name: (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol
• PubChem CID: 123971466
• Molecular Formula: C18H20F4N4O2
• Molecular Weight: 400.38 g/mol
• Exact Mass: 400.15
• IUPAC Name: (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol
• SMILES: COC1=NC=C(C(F)(F)F)CC1Cn1cc(C(O)NCCF)c2ncccc21
• InChI: InChI=1S/C18H20F4N4O2/c1-28-17-11(7-12(8-25-17)18(20,21)22)9-26-10-13(16(27)24-6-4-19)15-14(26)3-2-5-23-15/h2-3,5,8,10-11,16,24,27H,4,6-7,9H2,1H3
• InChIKey: RQHXJJREYBXHCL-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 71.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.38
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol?

The IUPAC name of (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol (CID 123971466) is (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol.

What is the SMILES notation for (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol?

The canonical SMILES for (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol is COC1=NC=C(C(F)(F)F)CC1Cn1cc(C(O)NCCF)c2ncccc21.

What is the InChIKey of (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol?

The InChIKey is RQHXJJREYBXHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O2/c1-28-17-11(7-12(8-25-17)18(20,21)22)9-26-10-13(16(27)24-6-4-19)15-14(26)3-2-5-23-15/h2-3,5,8,10-11,16,24,27H,4,6-7,9H2,1H3.

What are the key properties of (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol?

(2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol has a molecular weight of 400.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoroethylamino)-[1-[[2-methoxy-5-(trifluoromethyl)-3,4-dihydropyridin-3-yl]methyl]pyrrolo[3,2-b]pyridin-3-yl]methanol is sourced from PubChem (CID 123971466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).