3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid

C47H54FN9O5 — CID 176581683

About 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid

3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 176581683) has the molecular formula C47H54FN9O5 and a molecular weight of 844.00 g/mol. Its IUPAC name is 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid
• PubChem CID: 176581683
• Molecular Formula: C47H54FN9O5
• Molecular Weight: 844.00 g/mol
• Exact Mass: 843.42
• IUPAC Name: 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ncc(-c2cccc(CCC3CNCCC3CNCCNCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)c2)cc1NC1CC1
• InChI: InChI=1S/C47H54FN9O5/c48-40-13-9-31(24-41-37-6-1-2-7-38(37)45(59)55-54-41)23-39(40)46(60)57-20-18-56(19-21-57)43(58)29-51-17-16-50-27-34-14-15-49-26-33(34)10-8-30-4-3-5-32(22-30)35-25-42(53-36-11-12-36)44(47(61)62)52-28-35/h1-7,9,13,22-23,25,28,33-34,36,49-51,53H,8,10-12,14-21,24,26-27,29H2,(H,55,59)(H,61,62)
• InChIKey: VAYJVPGPXWFCFD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 184.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.00
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid?

The IUPAC name of 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid (CID 176581683) is 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid is O=C(O)c1ncc(-c2cccc(CCC3CNCCC3CNCCNCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)c2)cc1NC1CC1.

What is the InChIKey of 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid?

The InChIKey is VAYJVPGPXWFCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54FN9O5/c48-40-13-9-31(24-41-37-6-1-2-7-38(37)45(59)55-54-41)23-39(40)46(60)57-20-18-56(19-21-57)43(58)29-51-17-16-50-27-34-14-15-49-26-33(34)10-8-30-4-3-5-32(22-30)35-25-42(53-36-11-12-36)44(47(61)62)52-28-35/h1-7,9,13,22-23,25,28,33-34,36,49-51,53H,8,10-12,14-21,24,26-27,29H2,(H,55,59)(H,61,62).

What are the key properties of 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid?

3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 844.00 g/mol, XLogP of 4.31, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylamino)-5-[3-[2-[4-[[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethylamino]methyl]piperidin-3-yl]ethyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176581683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).