N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C29H35N7O2 — CID 53386153

About N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 53386153) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 53386153
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12)C(=O)N1CCC(C#N)CC1
• InChI: InChI=1S/C29H35N7O2/c1-29(2,3)25(28(38)36-13-9-19(16-30)10-14-36)34-27(37)22-17-31-26-24(22)33-23(18-32-26)20-7-6-8-21(15-20)35-11-4-5-12-35/h6-8,15,17-19,25H,4-5,9-14H2,1-3H3,(H,31,32)(H,34,37)/t25-/m0/s1
• InChIKey: OHKFWKLZSGVJRJ-VWLOTQADSA-N
• XLogP: 4.13
• TPSA: 118.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 53386153) is N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12)C(=O)N1CCC(C#N)CC1.

What is the InChIKey of N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is OHKFWKLZSGVJRJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-29(2,3)25(28(38)36-13-9-19(16-30)10-14-36)34-27(37)22-17-31-26-24(22)33-23(18-32-26)20-7-6-8-21(15-20)35-11-4-5-12-35/h6-8,15,17-19,25H,4-5,9-14H2,1-3H3,(H,31,32)(H,34,37)/t25-/m0/s1.

What are the key properties of N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 53386153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).