1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone

C32H38F3N7O3 — CID 44625595

About 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone

1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone (PubChem CID 44625595) has the molecular formula C32H38F3N7O3 and a molecular weight of 625.70 g/mol. Its IUPAC name is 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
• PubChem CID: 44625595
• Molecular Formula: C32H38F3N7O3
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.30
• IUPAC Name: 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
• SMILES: COc1ccccc1-c1ccc(C(=O)N2CCN(C(C)C)CC2)c(N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)n1
• InChI: InChI=1S/C32H38F3N7O3/c1-20(2)40-15-17-41(18-16-40)31(44)24-10-12-25(22-8-4-5-9-26(22)45-3)38-30(24)42-14-6-7-21(19-42)37-27-13-11-23(29(36)39-27)28(43)32(33,34)35/h4-5,8-13,20-21H,6-7,14-19H2,1-3H3,(H3,36,37,39)
• InChIKey: AFXJXSMVXZQFAF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone (CID 44625595) is 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone is COc1ccccc1-c1ccc(C(=O)N2CCN(C(C)C)CC2)c(N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)n1.

What is the InChIKey of 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?

The InChIKey is AFXJXSMVXZQFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O3/c1-20(2)40-15-17-41(18-16-40)31(44)24-10-12-25(22-8-4-5-9-26(22)45-3)38-30(24)42-14-6-7-21(19-42)37-27-13-11-23(29(36)39-27)28(43)32(33,34)35/h4-5,8-13,20-21H,6-7,14-19H2,1-3H3,(H3,36,37,39).

What are the key properties of 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?

1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone has a molecular weight of 625.70 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 44625595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).