2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide

C28H37F3N6O2 — CID 90245932

About 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide (PubChem CID 90245932) has the molecular formula C28H37F3N6O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide
• PubChem CID: 90245932
• Molecular Formula: C28H37F3N6O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.29
• IUPAC Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)NC(C)C(F)(F)F)ccn2)CC1
• InChI: InChI=1S/C28H37F3N6O2/c1-19(28(29,30)31)34-25(18-36-12-8-21-5-3-4-6-23(21)17-36)16-33-27(39)22-7-11-32-26(15-22)35-24-9-13-37(14-10-24)20(2)38/h3-7,11,15,19,24-25,34H,8-10,12-14,16-18H2,1-2H3,(H,32,35)(H,33,39)
• InChIKey: LEEKJXDBTIJOJG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 89.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide?

The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide (CID 90245932) is 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)NC(C)C(F)(F)F)ccn2)CC1.

What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide?

The InChIKey is LEEKJXDBTIJOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O2/c1-19(28(29,30)31)34-25(18-36-12-8-21-5-3-4-6-23(21)17-36)16-33-27(39)22-7-11-32-26(15-22)35-24-9-13-37(14-10-24)20(2)38/h3-7,11,15,19,24-25,34H,8-10,12-14,16-18H2,1-2H3,(H,32,35)(H,33,39).

What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide?

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 90245932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).