5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

C50H59Cl2F2N9O2 — CID 174076328

About 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 174076328) has the molecular formula C50H59Cl2F2N9O2 and a molecular weight of 926.98 g/mol. Its IUPAC name is 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
• PubChem CID: 174076328
• Molecular Formula: C50H59Cl2F2N9O2
• Molecular Weight: 926.98 g/mol
• Exact Mass: 925.41
• IUPAC Name: 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
• SMILES: Cc1cc(F)ccc1CN1CCC(C2(C)C[C@H](c3cc(F)ccc3CN3CCN(c4cn[nH]c(=O)c4Cl)CC3)[C@H](c3ccc(CN4CCN(c5c(Cl)cn[nH]c5=O)CC4)c(C)c3)C2)CC1
• InChI: InChI=1S/C50H59Cl2F2N9O2/c1-32-22-34(4-5-35(32)30-60-16-20-63(21-17-60)47-44(51)27-55-58-49(47)65)42-25-50(3,38-10-12-59(13-11-38)29-36-6-8-39(53)23-33(36)2)26-43(42)41-24-40(54)9-7-37(41)31-61-14-18-62(19-15-61)45-28-56-57-48(64)46(45)52/h4-9,22-24,27-28,38,42-43H,10-21,25-26,29-31H2,1-3H3,(H,57,64)(H,58,65)/t42-,43+,50?/m0/s1
• InChIKey: WHHXKMGLNXFAOY-HUZYBVIRSA-N
• XLogP: 8.28
• TPSA: 107.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.98
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?

The IUPAC name of 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 174076328) is 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

What is the SMILES notation for 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?

The canonical SMILES for 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is Cc1cc(F)ccc1CN1CCC(C2(C)C[C@H](c3cc(F)ccc3CN3CCN(c4cn[nH]c(=O)c4Cl)CC3)[C@H](c3ccc(CN4CCN(c5c(Cl)cn[nH]c5=O)CC4)c(C)c3)C2)CC1.

What is the InChIKey of 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?

The InChIKey is WHHXKMGLNXFAOY-HUZYBVIRSA-N. The full InChI is InChI=1S/C50H59Cl2F2N9O2/c1-32-22-34(4-5-35(32)30-60-16-20-63(21-17-60)47-44(51)27-55-58-49(47)65)42-25-50(3,38-10-12-59(13-11-38)29-36-6-8-39(53)23-33(36)2)26-43(42)41-24-40(54)9-7-37(41)31-61-14-18-62(19-15-61)45-28-56-57-48(64)46(45)52/h4-9,22-24,27-28,38,42-43H,10-21,25-26,29-31H2,1-3H3,(H,57,64)(H,58,65)/t42-,43+,50?/m0/s1.

What are the key properties of 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?

5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 926.98 g/mol, XLogP of 8.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[4-[[2-[(1S,2R)-2-[4-[[4-(4-chloro-6-oxo-1H-pyridazin-5-yl)piperazin-1-yl]methyl]-3-methylphenyl]-4-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-4-methylcyclopentyl]-4-fluorophenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 174076328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).