ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate

C27H29Cl2F3N4O3 — CID 146494493

About ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate

ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate (PubChem CID 146494493) has the molecular formula C27H29Cl2F3N4O3 and a molecular weight of 585.45 g/mol. Its IUPAC name is ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate
• PubChem CID: 146494493
• Molecular Formula: C27H29Cl2F3N4O3
• Molecular Weight: 585.45 g/mol
• Exact Mass: 584.16
• IUPAC Name: ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1CCN(C(=O)c2cnc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1C
• InChI: InChI=1S/C27H29Cl2F3N4O3/c1-5-39-22(37)9-16-6-7-36(13-15(16)3)26(38)20-12-33-24(29)19(23(20)28)11-17-10-18-14(2)8-21(27(30,31)32)34-25(18)35(17)4/h8,10,12,15-16H,5-7,9,11,13H2,1-4H3/t15?,16-/m0/s1
• InChIKey: VSHVKMOEUJRRHW-LYKKTTPLSA-N
• XLogP: 6.24
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate?

The IUPAC name of ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate (CID 146494493) is ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate?

The canonical SMILES for ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCN(C(=O)c2cnc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)nc4n3C)c2Cl)CC1C.

What is the InChIKey of ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate?

The InChIKey is VSHVKMOEUJRRHW-LYKKTTPLSA-N. The full InChI is InChI=1S/C27H29Cl2F3N4O3/c1-5-39-22(37)9-16-6-7-36(13-15(16)3)26(38)20-12-33-24(29)19(23(20)28)11-17-10-18-14(2)8-21(27(30,31)32)34-25(18)35(17)4/h8,10,12,15-16H,5-7,9,11,13H2,1-4H3/t15?,16-/m0/s1.

What are the key properties of ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate?

ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate has a molecular weight of 585.45 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate is sourced from PubChem (CID 146494493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).