5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide

C51H76Cl2N10O4 — CID 123851221

About 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide

5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide (PubChem CID 123851221) has the molecular formula C51H76Cl2N10O4 and a molecular weight of 964.14 g/mol. Its IUPAC name is 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide
• PubChem CID: 123851221
• Molecular Formula: C51H76Cl2N10O4
• Molecular Weight: 964.14 g/mol
• Exact Mass: 962.54
• IUPAC Name: 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide
• SMILES: CCN(c1cc(Cl)cc(C(=O)NCc2c(C(C)C)[nH]n(C)c2=O)c1C)C1CCC(N(C)CCc2[nH]n(CC)c(=O)c2CNC(=O)c2cc(Cl)cc(N(CC)C3CCC(N(C)C)CC3)c2C)CC1
• InChI: InChI=1S/C51H76Cl2N10O4/c1-12-61(38-19-15-36(16-20-38)58(8)9)45-27-34(52)25-40(32(45)6)48(64)54-29-42-44(56-63(14-3)51(42)67)23-24-59(10)37-17-21-39(22-18-37)62(13-2)46-28-35(53)26-41(33(46)7)49(65)55-30-43-47(31(4)5)57-60(11)50(43)66/h25-28,31,36-39,56-57H,12-24,29-30H2,1-11H3,(H,54,64)(H,55,65)
• InChIKey: XXOVUGSRQCGPAL-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 146.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.14
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide?

The IUPAC name of 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide (CID 123851221) is 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide.

What is the SMILES notation for 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide?

The canonical SMILES for 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(C(C)C)[nH]n(C)c2=O)c1C)C1CCC(N(C)CCc2[nH]n(CC)c(=O)c2CNC(=O)c2cc(Cl)cc(N(CC)C3CCC(N(C)C)CC3)c2C)CC1.

What is the InChIKey of 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide?

The InChIKey is XXOVUGSRQCGPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H76Cl2N10O4/c1-12-61(38-19-15-36(16-20-38)58(8)9)45-27-34(52)25-40(32(45)6)48(64)54-29-42-44(56-63(14-3)51(42)67)23-24-59(10)37-17-21-39(22-18-37)62(13-2)46-28-35(53)26-41(33(46)7)49(65)55-30-43-47(31(4)5)57-60(11)50(43)66/h25-28,31,36-39,56-57H,12-24,29-30H2,1-11H3,(H,54,64)(H,55,65).

What are the key properties of 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide?

5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide has a molecular weight of 964.14 g/mol, XLogP of 8.14, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[5-[2-[[4-[5-chloro-N-ethyl-2-methyl-3-[(2-methyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)methylcarbamoyl]anilino]cyclohexyl]-methylamino]ethyl]-2-ethyl-3-oxo-1H-pyrazol-4-yl]methyl]-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methylbenzamide is sourced from PubChem (CID 123851221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).