[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate

C26H25ClN8O3 — CID 126597652

About [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate

[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate (PubChem CID 126597652) has the molecular formula C26H25ClN8O3 and a molecular weight of 532.99 g/mol. Its IUPAC name is [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate
• PubChem CID: 126597652
• Molecular Formula: C26H25ClN8O3
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.17
• IUPAC Name: [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate
• SMILES: Cn1nc(-c2cnc3[nH]cc(OC(=O)N[C@@H](C(=O)N4CCC(C#N)CC4)C4CC4)c3n2)c2ccc(Cl)cc21
• InChI: InChI=1S/C26H25ClN8O3/c1-34-19-10-16(27)4-5-17(19)22(33-34)18-12-29-24-23(31-18)20(13-30-24)38-26(37)32-21(15-2-3-15)25(36)35-8-6-14(11-28)7-9-35/h4-5,10,12-15,21H,2-3,6-9H2,1H3,(H,29,30)(H,32,37)/t21-/m1/s1
• InChIKey: PGBDRGXEVXVURW-OAQYLSRUSA-N
• XLogP: 3.79
• TPSA: 141.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate?

The IUPAC name of [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate (CID 126597652) is [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate.

What is the SMILES notation for [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate?

The canonical SMILES for [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate is Cn1nc(-c2cnc3[nH]cc(OC(=O)N[C@@H](C(=O)N4CCC(C#N)CC4)C4CC4)c3n2)c2ccc(Cl)cc21.

What is the InChIKey of [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate?

The InChIKey is PGBDRGXEVXVURW-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25ClN8O3/c1-34-19-10-16(27)4-5-17(19)22(33-34)18-12-29-24-23(31-18)20(13-30-24)38-26(37)32-21(15-2-3-15)25(36)35-8-6-14(11-28)7-9-35/h4-5,10,12-15,21H,2-3,6-9H2,1H3,(H,29,30)(H,32,37)/t21-/m1/s1.

What are the key properties of [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate?

[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate has a molecular weight of 532.99 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate is sourced from PubChem (CID 126597652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).