tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate

C31H40F3N5O4 — CID 160606595

About tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate (PubChem CID 160606595) has the molecular formula C31H40F3N5O4 and a molecular weight of 603.69 g/mol. Its IUPAC name is tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 160606595
• Molecular Formula: C31H40F3N5O4
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.30
• IUPAC Name: tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate
• SMILES: CC(C)[C@@H](Cc1cncc(-c2c[nH]c3ncc(COC4CCN(C(=O)OC(C)(C)C)CC4)cc23)c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C31H40F3N5O4/c1-19(2)24(28(40)38-18-31(32,33)34)11-20-10-22(15-35-13-20)26-16-37-27-25(26)12-21(14-36-27)17-42-23-6-8-39(9-7-23)29(41)43-30(3,4)5/h10,12-16,19,23-24H,6-9,11,17-18H2,1-5H3,(H,36,37)(H,38,40)/t24-/m1/s1
• InChIKey: REYJEDMGAPYQDW-XMMPIXPASA-N
• XLogP: 6.03
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate (CID 160606595) is tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate is CC(C)[C@@H](Cc1cncc(-c2c[nH]c3ncc(COC4CCN(C(=O)OC(C)(C)C)CC4)cc23)c1)C(=O)NCC(F)(F)F.

What is the InChIKey of tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is REYJEDMGAPYQDW-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40F3N5O4/c1-19(2)24(28(40)38-18-31(32,33)34)11-20-10-22(15-35-13-20)26-16-37-27-25(26)12-21(14-36-27)17-42-23-6-8-39(9-7-23)29(41)43-30(3,4)5/h10,12-16,19,23-24H,6-9,11,17-18H2,1-5H3,(H,36,37)(H,38,40)/t24-/m1/s1.

What are the key properties of tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate?

tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 603.69 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 160606595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).