methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C29H34N6O4 — CID 26222793

About methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26222793) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26222793
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CCn3cccn3)cnc2n1CCc1ccccc1
• InChI: InChI=1S/C29H34N6O4/c1-20(11-15-34-14-7-13-31-34)32-22-18-23-25(33-28(36)24-10-6-17-39-24)26(29(37)38-2)35(27(23)30-19-22)16-12-21-8-4-3-5-9-21/h3-5,7-9,13-14,18-20,24,32H,6,10-12,15-17H2,1-2H3,(H,33,36)/t20-,24+/m1/s1
• InChIKey: HBJOYMRWBJISFE-YKSBVNFPSA-N
• XLogP: 4.27
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26222793) is methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CCn3cccn3)cnc2n1CCc1ccccc1.

What is the InChIKey of methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is HBJOYMRWBJISFE-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-20(11-15-34-14-7-13-31-34)32-22-18-23-25(33-28(36)24-10-6-17-39-24)26(29(37)38-2)35(27(23)30-19-22)16-12-21-8-4-3-5-9-21/h3-5,7-9,13-14,18-20,24,32H,6,10-12,15-17H2,1-2H3,(H,33,36)/t20-,24+/m1/s1.

What are the key properties of methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)-5-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26222793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).