[2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone

C33H38FN9O3 — CID 157024590

About [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone

[2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone (PubChem CID 157024590) has the molecular formula C33H38FN9O3 and a molecular weight of 627.73 g/mol. Its IUPAC name is [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 157024590
• Molecular Formula: C33H38FN9O3
• Molecular Weight: 627.73 g/mol
• Exact Mass: 627.31
• IUPAC Name: [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone
• SMILES: C#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)C6(O)CCNCC6)CC5)c(CC)c4)nccn23)c(C(C)F)n1
• InChI: InChI=1S/C33H38FN9O3/c1-4-13-42-21-26(28(39-42)22(3)34)27-20-37-30-29(36-12-14-43(27)30)38-24-6-7-25(23(5-2)19-24)31(44)40-15-17-41(18-16-40)32(45)33(46)8-10-35-11-9-33/h1,6-7,12,14,19-22,35,46H,5,8-11,13,15-18H2,2-3H3,(H,36,38)
• InChIKey: HDQVZXQIQDLOCN-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 132.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.73
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone?

The IUPAC name of [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone (CID 157024590) is [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone is C#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)C6(O)CCNCC6)CC5)c(CC)c4)nccn23)c(C(C)F)n1.

What is the InChIKey of [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone?

The InChIKey is HDQVZXQIQDLOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN9O3/c1-4-13-42-21-26(28(39-42)22(3)34)27-20-37-30-29(36-12-14-43(27)30)38-24-6-7-25(23(5-2)19-24)31(44)40-15-17-41(18-16-40)32(45)33(46)8-10-35-11-9-33/h1,6-7,12,14,19-22,35,46H,5,8-11,13,15-18H2,2-3H3,(H,36,38).

What are the key properties of [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone?

[2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone has a molecular weight of 627.73 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethyl-4-[[3-[3-(1-fluoroethyl)-1-prop-2-ynylpyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-(4-hydroxypiperidine-4-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 157024590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).