5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C32H36F3N7O2 — CID 90269500

About 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 90269500) has the molecular formula C32H36F3N7O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 90269500
• Molecular Formula: C32H36F3N7O2
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.29
• IUPAC Name: 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CNC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C32H36F3N7O2/c1-19-5-8-24(12-23(19)15-37-25-11-22-14-28(31(44)36-2)40-29(22)38-16-25)39-30(43)20-6-7-21(27(13-20)32(33,34)35)17-42-10-9-26(18-42)41(3)4/h5-8,11-14,16,26,37H,9-10,15,17-18H2,1-4H3,(H,36,44)(H,38,40)(H,39,43)/t26-/m0/s1
• InChIKey: RMDVUUFETKJUDW-SANMLTNESA-N
• XLogP: 5.25
• TPSA: 105.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 90269500) is 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CNC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1.

What is the InChIKey of 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is RMDVUUFETKJUDW-SANMLTNESA-N. The full InChI is InChI=1S/C32H36F3N7O2/c1-19-5-8-24(12-23(19)15-37-25-11-22-14-28(31(44)36-2)40-29(22)38-16-25)39-30(43)20-6-7-21(27(13-20)32(33,34)35)17-42-10-9-26(18-42)41(3)4/h5-8,11-14,16,26,37H,9-10,15,17-18H2,1-4H3,(H,36,44)(H,38,40)(H,39,43)/t26-/m0/s1.

What are the key properties of 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 607.68 g/mol, XLogP of 5.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 90269500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).