N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide

C33H32F3N5O2 — CID 177353576

About N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide

N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 177353576) has the molecular formula C33H32F3N5O2 and a molecular weight of 587.65 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
• PubChem CID: 177353576
• Molecular Formula: C33H32F3N5O2
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.25
• IUPAC Name: N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
• SMILES: CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc6[nH]cc(C(=O)C(F)(F)F)c6c5)ccnc4n3C)CC2)cc1
• InChI: InChI=1S/C33H32F3N5O2/c1-39(2)32(43)22-6-4-20(5-7-22)21-11-14-41(15-12-21)19-24-17-27-25(10-13-37-31(27)40(24)3)23-8-9-29-26(16-23)28(18-38-29)30(42)33(34,35)36/h4-10,13,16-18,21,38H,11-12,14-15,19H2,1-3H3
• InChIKey: PAXSPAZDEBLGFO-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 74.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

The IUPAC name of N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide (CID 177353576) is N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

The canonical SMILES for N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide is CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc6[nH]cc(C(=O)C(F)(F)F)c6c5)ccnc4n3C)CC2)cc1.

What is the InChIKey of N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

The InChIKey is PAXSPAZDEBLGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O2/c1-39(2)32(43)22-6-4-20(5-7-22)21-11-14-41(15-12-21)19-24-17-27-25(10-13-37-31(27)40(24)3)23-8-9-29-26(16-23)28(18-38-29)30(42)33(34,35)36/h4-10,13,16-18,21,38H,11-12,14-15,19H2,1-3H3.

What are the key properties of N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 587.65 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[1-[[1-methyl-4-[3-(2,2,2-trifluoroacetyl)-1H-indol-5-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 177353576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).