1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone

C22H20ClF6N5O — CID 58968104

About 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 58968104) has the molecular formula C22H20ClF6N5O and a molecular weight of 519.88 g/mol. Its IUPAC name is 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
• PubChem CID: 58968104
• Molecular Formula: C22H20ClF6N5O
• Molecular Weight: 519.88 g/mol
• Exact Mass: 519.13
• IUPAC Name: 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(c1cn(CCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ncccc12)C(F)(F)F
• InChI: InChI=1S/C22H20ClF6N5O/c23-17-11-14(21(24,25)26)12-31-20(17)33-9-7-32(8-10-33)5-2-6-34-13-16(18(35)22(27,28)29)15-3-1-4-30-19(15)34/h1,3-4,11-13H,2,5-10H2
• InChIKey: SYVVPCNYNOZBMO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.88
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone (CID 58968104) is 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ncccc12)C(F)(F)F.

What is the InChIKey of 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?

The InChIKey is SYVVPCNYNOZBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF6N5O/c23-17-11-14(21(24,25)26)12-31-20(17)33-9-7-32(8-10-33)5-2-6-34-13-16(18(35)22(27,28)29)15-3-1-4-30-19(15)34/h1,3-4,11-13H,2,5-10H2.

What are the key properties of 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone?

1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 519.88 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58968104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).