ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate

C62H49F3N12O6S2 — CID 162579887

About ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate

ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate (PubChem CID 162579887) has the molecular formula C62H49F3N12O6S2 and a molecular weight of 1179.28 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate
• PubChem CID: 162579887
• Molecular Formula: C62H49F3N12O6S2
• Molecular Weight: 1179.28 g/mol
• Exact Mass: 1178.33
• IUPAC Name: ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)Nc3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc2)cc1-c1cncc(-c2csc(Nc3cc(NC(=O)c4ccc(NC(=O)Nc5ccc(C(F)(F)F)cc5)cc4)ccc3C)n2)c1
• InChI: InChI=1S/C62H49F3N12O6S2/c1-4-83-57(80)49-24-23-46(73-59(82)71-44-19-11-38(12-20-44)56(79)68-47-15-7-35(2)51(28-47)74-60-76-53(33-84-60)39-6-5-25-66-30-39)27-50(49)40-26-41(32-67-31-40)54-34-85-61(77-54)75-52-29-48(16-8-36(52)3)69-55(78)37-9-17-43(18-10-37)70-58(81)72-45-21-13-42(14-22-45)62(63,64)65/h5-34H,4H2,1-3H3,(H,68,79)(H,69,78)(H,74,76)(H,75,77)(H2,70,72,81)(H2,71,73,82)
• InChIKey: ZQYWCJOSGVAUII-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 242.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.28
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate?

The IUPAC name of ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate (CID 162579887) is ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate.

What is the SMILES notation for ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate?

The canonical SMILES for ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)Nc3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc2)cc1-c1cncc(-c2csc(Nc3cc(NC(=O)c4ccc(NC(=O)Nc5ccc(C(F)(F)F)cc5)cc4)ccc3C)n2)c1.

What is the InChIKey of ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate?

The InChIKey is ZQYWCJOSGVAUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49F3N12O6S2/c1-4-83-57(80)49-24-23-46(73-59(82)71-44-19-11-38(12-20-44)56(79)68-47-15-7-35(2)51(28-47)74-60-76-53(33-84-60)39-6-5-25-66-30-39)27-50(49)40-26-41(32-67-31-40)54-34-85-61(77-54)75-52-29-48(16-8-36(52)3)69-55(78)37-9-17-43(18-10-37)70-58(81)72-45-21-13-42(14-22-45)62(63,64)65/h5-34H,4H2,1-3H3,(H,68,79)(H,69,78)(H,74,76)(H,75,77)(H2,70,72,81)(H2,71,73,82).

What are the key properties of ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate?

ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate has a molecular weight of 1179.28 g/mol, XLogP of 15.48, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoylamino]-2-[5-[2-[2-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]benzoate is sourced from PubChem (CID 162579887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).