N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C29H37F3N4O3 — CID 143453581

About N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 143453581) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• PubChem CID: 143453581
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• SMILES: CC(NC(=O)CN1CCc2ccc(C(F)(F)F)cc2C1)[C@H](CNC1CCOCC1)OC1CCc2cccnc21
• InChI: InChI=1S/C29H37F3N4O3/c1-19(35-27(37)18-36-12-8-20-4-6-23(29(30,31)32)15-22(20)17-36)26(16-34-24-9-13-38-14-10-24)39-25-7-5-21-3-2-11-33-28(21)25/h2-4,6,11,15,19,24-26,34H,5,7-10,12-14,16-18H2,1H3,(H,35,37)/t19?,25?,26-/m0/s1
• InChIKey: NUKUWYDBGMCSFL-HKNHYEJBSA-N
• XLogP: 3.80
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The IUPAC name of N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 143453581) is N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

What is the SMILES notation for N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The canonical SMILES for N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CC(NC(=O)CN1CCc2ccc(C(F)(F)F)cc2C1)[C@H](CNC1CCOCC1)OC1CCc2cccnc21.

What is the InChIKey of N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The InChIKey is NUKUWYDBGMCSFL-HKNHYEJBSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-19(35-27(37)18-36-12-8-20-4-6-23(29(30,31)32)15-22(20)17-36)26(16-34-24-9-13-38-14-10-24)39-25-7-5-21-3-2-11-33-28(21)25/h2-4,6,11,15,19,24-26,34H,5,7-10,12-14,16-18H2,1H3,(H,35,37)/t19?,25?,26-/m0/s1.

What are the key properties of N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 546.63 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yloxy)-4-(oxan-4-ylamino)butan-2-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 143453581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).