[[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate

C35H38N8O4 — CID 145201166

About [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate

[[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate (PubChem CID 145201166) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate.

Molecular Properties

• Compound Name: [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate
• PubChem CID: 145201166
• Molecular Formula: C35H38N8O4
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.30
• IUPAC Name: [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate
• SMILES: CC1CCC(NC(=O)c2ccc(C3CC3)cc2)CN1c1cnc(C(=O)NOC(=O)c2ccc(C3CC3)cc2)c(Nc2cnn(C)c2)n1
• InChI: InChI=1S/C35H38N8O4/c1-21-3-16-28(39-33(44)26-12-8-24(9-13-26)22-4-5-22)20-43(21)30-18-36-31(32(40-30)38-29-17-37-42(2)19-29)34(45)41-47-35(46)27-14-10-25(11-15-27)23-6-7-23/h8-15,17-19,21-23,28H,3-7,16,20H2,1-2H3,(H,38,40)(H,39,44)(H,41,45)
• InChIKey: AKUISAIRYDXUDE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate?

The IUPAC name of [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate (CID 145201166) is [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate.

What is the SMILES notation for [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate?

The canonical SMILES for [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate is CC1CCC(NC(=O)c2ccc(C3CC3)cc2)CN1c1cnc(C(=O)NOC(=O)c2ccc(C3CC3)cc2)c(Nc2cnn(C)c2)n1.

What is the InChIKey of [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate?

The InChIKey is AKUISAIRYDXUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O4/c1-21-3-16-28(39-33(44)26-12-8-24(9-13-26)22-4-5-22)20-43(21)30-18-36-31(32(40-30)38-29-17-37-42(2)19-29)34(45)41-47-35(46)27-14-10-25(11-15-27)23-6-7-23/h8-15,17-19,21-23,28H,3-7,16,20H2,1-2H3,(H,38,40)(H,39,44)(H,41,45).

What are the key properties of [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate?

[[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate has a molecular weight of 634.74 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[5-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carbonyl]amino] 4-cyclopropylbenzoate is sourced from PubChem (CID 145201166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).