3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide

C29H29F5N4O4 — CID 163362835

About 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide

3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 163362835) has the molecular formula C29H29F5N4O4 and a molecular weight of 592.57 g/mol. Its IUPAC name is 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 163362835
• Molecular Formula: C29H29F5N4O4
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.21
• IUPAC Name: 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
• SMILES: CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CC[C@@H](F)C3)cc(C(F)(F)F)c2)c(F)c1
• InChI: InChI=1S/C29H29F5N4O4/c1-2-42-25-14-26(39)36-15-23(25)17-3-4-18(24(31)11-17)12-27(40)37-22-10-19(9-20(13-22)29(32,33)34)28(41)35-6-8-38-7-5-21(30)16-38/h3-4,9-11,13-15,21H,2,5-8,12,16H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t21-/m1/s1
• InChIKey: QLCVYRPWYBICNG-OAQYLSRUSA-N
• XLogP: 4.55
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 163362835) is 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide is CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CC[C@@H](F)C3)cc(C(F)(F)F)c2)c(F)c1.

What is the InChIKey of 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?

The InChIKey is QLCVYRPWYBICNG-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29F5N4O4/c1-2-42-25-14-26(39)36-15-23(25)17-3-4-18(24(31)11-17)12-27(40)37-22-10-19(9-20(13-22)29(32,33)34)28(41)35-6-8-38-7-5-21(30)16-38/h3-4,9-11,13-15,21H,2,5-8,12,16H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t21-/m1/s1.

What are the key properties of 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?

3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 592.57 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163362835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).