5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C22H18ClF3N4O2 — CID 167827490

About 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 167827490) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 167827490
• Molecular Formula: C22H18ClF3N4O2
• Molecular Weight: 462.86 g/mol
• Exact Mass: 462.11
• IUPAC Name: 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1cc(Cl)ccc1CN1CC=C(c2c[nH]c3ncccc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H17ClN4.C2HF3O2/c21-17-4-3-15(16(10-17)11-22)13-25-8-5-14(6-9-25)19-12-24-20-18(19)2-1-7-23-20;3-2(4,5)1(6)7/h1-5,7,10,12H,6,8-9,13H2,(H,23,24);(H,6,7)
• InChIKey: QPPOUJXCBWVNPV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.86
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 167827490) is 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cc(Cl)ccc1CN1CC=C(c2c[nH]c3ncccc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is QPPOUJXCBWVNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4.C2HF3O2/c21-17-4-3-15(16(10-17)11-22)13-25-8-5-14(6-9-25)19-12-24-20-18(19)2-1-7-23-20;3-2(4,5)1(6)7/h1-5,7,10,12H,6,8-9,13H2,(H,23,24);(H,6,7).

What are the key properties of 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 462.86 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167827490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).