N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C47H54Cl3F3N10O6 — CID 123365337

About N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 123365337) has the molecular formula C47H54Cl3F3N10O6 and a molecular weight of 1018.37 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 123365337
• Molecular Formula: C47H54Cl3F3N10O6
• Molecular Weight: 1018.37 g/mol
• Exact Mass: 1016.32
• IUPAC Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1c(Cl)cc(-c2cnc3c(c2)CC(C(=O)Nc2c(Cl)cccc2C(F)(F)F)N3C(O)C(NC(=O)C(C)NC)C(C)C)cc1Cl)C(C)C
• InChI: InChI=1S/C47H54Cl3F3N10O6/c1-21(2)35(58-41(64)23(5)54-7)45(68)62-33(18-25-11-10-14-56-39(25)62)44(67)61-38-31(49)16-26(17-32(38)50)28-15-27-19-34(43(66)60-37-29(47(51,52)53)12-9-13-30(37)48)63(40(27)57-20-28)46(69)36(22(3)4)59-42(65)24(6)55-8/h9-17,20-24,33-36,46,54-55,69H,18-19H2,1-8H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)
• InChIKey: GDIFGRKOBQRBEJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 210.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.37
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 123365337) is N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1c(Cl)cc(-c2cnc3c(c2)CC(C(=O)Nc2c(Cl)cccc2C(F)(F)F)N3C(O)C(NC(=O)C(C)NC)C(C)C)cc1Cl)C(C)C.

What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is GDIFGRKOBQRBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54Cl3F3N10O6/c1-21(2)35(58-41(64)23(5)54-7)45(68)62-33(18-25-11-10-14-56-39(25)62)44(67)61-38-31(49)16-26(17-32(38)50)28-15-27-19-34(43(66)60-37-29(47(51,52)53)12-9-13-30(37)48)63(40(27)57-20-28)46(69)36(22(3)4)59-42(65)24(6)55-8/h9-17,20-24,33-36,46,54-55,69H,18-19H2,1-8H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67).

What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?

N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 1018.37 g/mol, XLogP of 6.20, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-5-[3,5-dichloro-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-1-[1-hydroxy-3-methyl-2-[2-(methylamino)propanoylamino]butyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 123365337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).