(2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide

C26H31N5O5 — CID 67579131

About (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide (PubChem CID 67579131) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 67579131
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide
• SMILES: CCCCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3cccnc3C2)ccc1-n1cccn1
• InChI: InChI=1S/C26H31N5O5/c1-3-4-13-36-22-14-18(8-9-21(22)31-12-6-11-28-31)17(2)29-25(34)23(32)24(33)26(35)30-15-19-7-5-10-27-20(19)16-30/h5-12,14,17,23-24,32-33H,3-4,13,15-16H2,1-2H3,(H,29,34)/t17-,23-,24-/m1/s1
• InChIKey: GYGLXJIBBBEYCZ-UOKFIYJESA-N
• XLogP: 1.89
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide (CID 67579131) is (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide is CCCCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3cccnc3C2)ccc1-n1cccn1.

What is the InChIKey of (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is GYGLXJIBBBEYCZ-UOKFIYJESA-N. The full InChI is InChI=1S/C26H31N5O5/c1-3-4-13-36-22-14-18(8-9-21(22)31-12-6-11-28-31)17(2)29-25(34)23(32)24(33)26(35)30-15-19-7-5-10-27-20(19)16-30/h5-12,14,17,23-24,32-33H,3-4,13,15-16H2,1-2H3,(H,29,34)/t17-,23-,24-/m1/s1.

What are the key properties of (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide?

(2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 493.56 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1R)-1-(3-butoxy-4-pyrazol-1-ylphenyl)ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 67579131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).