N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide

C29H34N6O3S — CID 177353717

About N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide

N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 177353717) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
• PubChem CID: 177353717
• Molecular Formula: C29H34N6O3S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.24
• IUPAC Name: N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
• SMILES: CNc1ccc(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3S(C)(=O)=O)cn1
• InChI: InChI=1S/C29H34N6O3S/c1-30-27-10-9-23(18-32-27)25-11-14-31-28-26(25)17-24(35(28)39(4,37)38)19-34-15-12-21(13-16-34)20-5-7-22(8-6-20)29(36)33(2)3/h5-11,14,17-18,21H,12-13,15-16,19H2,1-4H3,(H,30,32)
• InChIKey: JVPGQZOLACRGTE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

The IUPAC name of N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide (CID 177353717) is N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

The canonical SMILES for N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide is CNc1ccc(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3S(C)(=O)=O)cn1.

What is the InChIKey of N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

The InChIKey is JVPGQZOLACRGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-30-27-10-9-23(18-32-27)25-11-14-31-28-26(25)17-24(35(28)39(4,37)38)19-34-15-12-21(13-16-34)20-5-7-22(8-6-20)29(36)33(2)3/h5-11,14,17-18,21H,12-13,15-16,19H2,1-4H3,(H,30,32).

What are the key properties of N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide?

N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 546.70 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[1-[[4-[6-(methylamino)-3-pyridinyl]-1-methylsulfonylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 177353717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).