4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid

C26H31F3N6O4 — CID 129185243

About 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid

4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 129185243) has the molecular formula C26H31F3N6O4 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 129185243
• Molecular Formula: C26H31F3N6O4
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.24
• IUPAC Name: 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(COC4CCN(C(=O)O)CC4)cc23)c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C26H31F3N6O4/c1-15(2)22(24(36)33-14-26(27,28)29)34-18-8-17(10-30-11-18)21-12-32-23-20(21)7-16(9-31-23)13-39-19-3-5-35(6-4-19)25(37)38/h7-12,15,19,22,34H,3-6,13-14H2,1-2H3,(H,31,32)(H,33,36)(H,37,38)/t22-/m1/s1
• InChIKey: DDWOHYMBUSRAAQ-JOCHJYFZSA-N
• XLogP: 4.40
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid (CID 129185243) is 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid is CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(COC4CCN(C(=O)O)CC4)cc23)c1)C(=O)NCC(F)(F)F.

What is the InChIKey of 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is DDWOHYMBUSRAAQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31F3N6O4/c1-15(2)22(24(36)33-14-26(27,28)29)34-18-8-17(10-30-11-18)21-12-32-23-20(21)7-16(9-31-23)13-39-19-3-5-35(6-4-19)25(37)38/h7-12,15,19,22,34H,3-6,13-14H2,1-2H3,(H,31,32)(H,33,36)(H,37,38)/t22-/m1/s1.

What are the key properties of 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid?

4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 548.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 129185243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).