(2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide

C26H34F3N7O2 — CID 123606474

About (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide

(2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide (PubChem CID 123606474) has the molecular formula C26H34F3N7O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide
• PubChem CID: 123606474
• Molecular Formula: C26H34F3N7O2
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.27
• IUPAC Name: (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide
• SMILES: CC(C)[C@H](NCC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(OCCN4CCN(C)CC4)cc23)c1
• InChI: InChI=1S/C26H34F3N7O2/c1-17(2)23(33-16-26(27,28)29)25(37)34-19-10-18(12-30-13-19)22-15-32-24-21(22)11-20(14-31-24)38-9-8-36-6-4-35(3)5-7-36/h10-15,17,23,33H,4-9,16H2,1-3H3,(H,31,32)(H,34,37)/t23-/m0/s1
• InChIKey: QKMJGMUSULNNDE-QHCPKHFHSA-N
• XLogP: 3.37
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide?

The IUPAC name of (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide (CID 123606474) is (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide.

What is the SMILES notation for (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide?

The canonical SMILES for (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide is CC(C)[C@H](NCC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(OCCN4CCN(C)CC4)cc23)c1.

What is the InChIKey of (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide?

The InChIKey is QKMJGMUSULNNDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34F3N7O2/c1-17(2)23(33-16-26(27,28)29)25(37)34-19-10-18(12-30-13-19)22-15-32-24-21(22)11-20(14-31-24)38-9-8-36-6-4-35(3)5-7-36/h10-15,17,23,33H,4-9,16H2,1-3H3,(H,31,32)(H,34,37)/t23-/m0/s1.

What are the key properties of (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide?

(2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide has a molecular weight of 533.60 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide is sourced from PubChem (CID 123606474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).