methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C30H30ClF3N6O3 — CID 76901183

About methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76901183) has the molecular formula C30H30ClF3N6O3 and a molecular weight of 615.06 g/mol. Its IUPAC name is methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 76901183
• Molecular Formula: C30H30ClF3N6O3
• Molecular Weight: 615.06 g/mol
• Exact Mass: 614.20
• IUPAC Name: methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3Cl)cnc2[nH]1
• InChI: InChI=1S/C30H30ClF3N6O3/c1-39-7-9-40(10-8-39)17-19-4-3-18(13-24(19)30(32,33)34)28(41)37-22-5-6-25(31)21(12-22)15-35-23-11-20-14-26(29(42)43-2)38-27(20)36-16-23/h3-6,11-14,16,35H,7-10,15,17H2,1-2H3,(H,36,38)(H,37,41)
• InChIKey: ZSAFFDSROPYVJG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.06
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76901183) is methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3Cl)cnc2[nH]1.

What is the InChIKey of methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is ZSAFFDSROPYVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O3/c1-39-7-9-40(10-8-39)17-19-4-3-18(13-24(19)30(32,33)34)28(41)37-22-5-6-25(31)21(12-22)15-35-23-11-20-14-26(29(42)43-2)38-27(20)36-16-23/h3-6,11-14,16,35H,7-10,15,17H2,1-2H3,(H,36,38)(H,37,41).

What are the key properties of methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 615.06 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76901183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).