[3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate

C₂₆H₂₅ClF₃N₉O₄ — CID 157025706

About [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate

[3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate (PubChem CID 157025706) has the molecular formula C₂₆H₂₅ClF₃N₉O₄ and a molecular weight of 619.99 g/mol. Its IUPAC name is [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate.

Molecular Properties

• Compound Name: [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate
• PubChem CID: 157025706
• Molecular Formula: C₂₆H₂₅ClF₃N₉O₄
• Molecular Weight: 619.99 g/mol
• Exact Mass: 619.17
• IUPAC Name: [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate
• SMILES: C[C@@H](NC(=O)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)c(OC=O)c1Cl)C(=O)N1CCC(N)CC1
• InChI: InChI=1S/C26H25ClF3N9O4/c1-13(25(42)38-7-4-14(31)5-8-38)35-24(41)15-2-3-17(20(19(15)27)43-12-40)36-22-23-33-11-18(39(23)9-6-32-22)16-10-34-37-21(16)26(28,29)30/h2-3,6,9-14H,4-5,7-8,31H2,1H3,(H,32,36)(H,34,37)(H,35,41)/t13-/m1/s1
• InChIKey: KBWBYZTYKFPVQT-CYBMUJFWSA-N
• XLogP: 3.14
• TPSA: 172.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.99
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate?

The IUPAC name of [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate (CID 157025706) is [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate.

What is the SMILES notation for [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate?

The canonical SMILES for [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate is C[C@@H](NC(=O)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)c(OC=O)c1Cl)C(=O)N1CCC(N)CC1.

What is the InChIKey of [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate?

The InChIKey is KBWBYZTYKFPVQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H25ClF3N9O4/c1-13(25(42)38-7-4-14(31)5-8-38)35-24(41)15-2-3-17(20(19(15)27)43-12-40)36-22-23-33-11-18(39(23)9-6-32-22)16-10-34-37-21(16)26(28,29)30/h2-3,6,9-14H,4-5,7-8,31H2,1H3,(H,32,36)(H,34,37)(H,35,41)/t13-/m1/s1.

What are the key properties of [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate?

[3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate has a molecular weight of 619.99 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R)-1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-chloro-6-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate is sourced from PubChem (CID 157025706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157025706 — identifiers, structure, computed properties (public domain)

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