2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C29H23Cl3F3N7O5S — CID 18376787

About 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 18376787) has the molecular formula C29H23Cl3F3N7O5S and a molecular weight of 744.97 g/mol. Its IUPAC name is 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• PubChem CID: 18376787
• Molecular Formula: C29H23Cl3F3N7O5S
• Molecular Weight: 744.97 g/mol
• Exact Mass: 743.05
• IUPAC Name: 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• SMILES: CN(Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl)c1ncc(C(=O)O)c(C(F)(F)F)n1
• InChI: InChI=1S/C29H23Cl3F3N7O5S/c1-41(28-37-11-18(27(45)46)24(40-28)29(33,34)35)12-14-13-48-23(21(14)32)26(44)39-22-17(25(43)38-20-3-2-15(30)10-36-20)8-16(31)9-19(22)42-4-6-47-7-5-42/h2-3,8-11,13H,4-7,12H2,1H3,(H,39,44)(H,45,46)(H,36,38,43)
• InChIKey: AAFZPNCLLFTDOD-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 149.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.97
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 18376787) is 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CN(Cc1csc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)c1Cl)c1ncc(C(=O)O)c(C(F)(F)F)n1.

What is the InChIKey of 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The InChIKey is AAFZPNCLLFTDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3F3N7O5S/c1-41(28-37-11-18(27(45)46)24(40-28)29(33,34)35)12-14-13-48-23(21(14)32)26(44)39-22-17(25(43)38-20-3-2-15(30)10-36-20)8-16(31)9-19(22)42-4-6-47-7-5-42/h2-3,8-11,13H,4-7,12H2,1H3,(H,39,44)(H,45,46)(H,36,38,43).

What are the key properties of 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 744.97 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-5-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-morpholin-4-ylphenyl]carbamoyl]thiophen-3-yl]methyl-methylamino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 18376787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).