(3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid

C29H36N6O6 — CID 69275230

About (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid (PubChem CID 69275230) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 69275230
• Molecular Formula: C29H36N6O6
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.27
• IUPAC Name: (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid
• SMILES: COCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C)c(N[C@@H]3CCCN(C(=O)O)C3)c(C#N)c3ccnn23)cc1
• InChI: InChI=1S/C29H36N6O6/c1-19-25(32-20-7-6-14-33(18-20)27(36)37)23(17-30)24-12-13-31-35(24)26(19)34(28(38)41-29(2,3)4)21-8-10-22(11-9-21)40-16-15-39-5/h8-13,20,32H,6-7,14-16,18H2,1-5H3,(H,36,37)/t20-/m1/s1
• InChIKey: NSDHRTKYCLKROG-HXUWFJFHSA-N
• XLogP: 5.17
• TPSA: 141.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid (CID 69275230) is (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid is COCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C)c(N[C@@H]3CCCN(C(=O)O)C3)c(C#N)c3ccnn23)cc1.

What is the InChIKey of (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is NSDHRTKYCLKROG-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36N6O6/c1-19-25(32-20-7-6-14-33(18-20)27(36)37)23(17-30)24-12-13-31-35(24)26(19)34(28(38)41-29(2,3)4)21-8-10-22(11-9-21)40-16-15-39-5/h8-13,20,32H,6-7,14-16,18H2,1-5H3,(H,36,37)/t20-/m1/s1.

What are the key properties of (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid?

(3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 564.64 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-cyano-7-[4-(2-methoxyethoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69275230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).