[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate

C22H21ClF3N7O2 — CID 126597657

About [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate

[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate (PubChem CID 126597657) has the molecular formula C22H21ClF3N7O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
• PubChem CID: 126597657
• Molecular Formula: C22H21ClF3N7O2
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.14
• IUPAC Name: [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
• SMILES: Cn1nc(-c2cnc3[nH]cc(OC(=O)N[C@@H]4CCCN(CC(F)(F)F)C4)c3n2)c2ccc(Cl)cc21
• InChI: InChI=1S/C22H21ClF3N7O2/c1-32-16-7-12(23)4-5-14(16)18(31-32)15-8-27-20-19(30-15)17(9-28-20)35-21(34)29-13-3-2-6-33(10-13)11-22(24,25)26/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,27,28)(H,29,34)/t13-/m1/s1
• InChIKey: ADZDYUJYUFPALP-CYBMUJFWSA-N
• XLogP: 4.28
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.90
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate?

The IUPAC name of [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate (CID 126597657) is [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate.

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

The canonical SMILES for [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate is Cn1nc(-c2cnc3[nH]cc(OC(=O)N[C@@H]4CCCN(CC(F)(F)F)C4)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-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate?

The InChIKey is ADZDYUJYUFPALP-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21ClF3N7O2/c1-32-16-7-12(23)4-5-14(16)18(31-32)15-8-27-20-19(30-15)17(9-28-20)35-21(34)29-13-3-2-6-33(10-13)11-22(24,25)26/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,27,28)(H,29,34)/t13-/m1/s1.

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

[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate has a molecular weight of 507.90 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 126597657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).