N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide

C30H34FN5O3 — CID 171645592

About N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide (PubChem CID 171645592) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide
• PubChem CID: 171645592
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide
• SMILES: Cc1c(OC2=C3C=C(N4C(=O)CCC4C)C=CC3NC=C2)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
• InChI: InChI=1S/C30H34FN5O3/c1-18-6-11-28(38)36(18)22-8-9-24-23(15-22)26(12-13-32-24)39-25-10-7-20(29(31)19(25)2)14-27(37)34-21-16-33-35(17-21)30(3,4)5/h7-10,12-13,15-18,24,32H,6,11,14H2,1-5H3,(H,34,37)
• InChIKey: LRKBJQURHIVONH-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide (CID 171645592) is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide is Cc1c(OC2=C3C=C(N4C(=O)CCC4C)C=CC3NC=C2)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide?

The InChIKey is LRKBJQURHIVONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-18-6-11-28(38)36(18)22-8-9-24-23(15-22)26(12-13-32-24)39-25-10-7-20(29(31)19(25)2)14-27(37)34-21-16-33-35(17-21)30(3,4)5/h7-10,12-13,15-18,24,32H,6,11,14H2,1-5H3,(H,34,37).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide has a molecular weight of 531.63 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[[6-(2-methyl-5-oxopyrrolidin-1-yl)-1,8a-dihydroquinolin-4-yl]oxy]phenyl]acetamide is sourced from PubChem (CID 171645592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).