2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide

C29H34F4N6O4 — CID 121305001

About 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide

2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide (PubChem CID 121305001) has the molecular formula C29H34F4N6O4 and a molecular weight of 606.62 g/mol. Its IUPAC name is 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide
• PubChem CID: 121305001
• Molecular Formula: C29H34F4N6O4
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.26
• IUPAC Name: 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)NC(CCc1cc(F)ccc1CO)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1
• InChI: InChI=1S/C29H34F4N6O4/c1-27(2,34)25(42)36-22(9-7-18-13-20(30)8-6-19(18)15-40)24(41)38-12-10-23-28(16-38,14-21-5-3-4-11-35-21)26(43)39(37-23)17-29(31,32)33/h3-6,8,11,13,22,40H,7,9-10,12,14-17,34H2,1-2H3,(H,36,42)
• InChIKey: JYQAEJUXASITJX-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 141.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide (CID 121305001) is 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)NC(CCc1cc(F)ccc1CO)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1.

What is the InChIKey of 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide?

The InChIKey is JYQAEJUXASITJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N6O4/c1-27(2,34)25(42)36-22(9-7-18-13-20(30)8-6-19(18)15-40)24(41)38-12-10-23-28(16-38,14-21-5-3-4-11-35-21)26(43)39(37-23)17-29(31,32)33/h3-6,8,11,13,22,40H,7,9-10,12,14-17,34H2,1-2H3,(H,36,42).

What are the key properties of 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide?

2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide has a molecular weight of 606.62 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 121305001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).