[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone

C27H27ClF3N9O3 — CID 157024685

About [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone

[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone (PubChem CID 157024685) has the molecular formula C27H27ClF3N9O3 and a molecular weight of 618.02 g/mol. Its IUPAC name is [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone
• PubChem CID: 157024685
• Molecular Formula: C27H27ClF3N9O3
• Molecular Weight: 618.02 g/mol
• Exact Mass: 617.19
• IUPAC Name: [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone
• SMILES: O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCN(C(=O)[C@H]2CCNC[C@H]2O)CC1
• InChI: InChI=1S/C27H27ClF3N9O3/c28-19-11-15(36-23-24-34-13-20(40(24)6-5-33-23)18-12-35-37-22(18)27(29,30)31)1-2-16(19)25(42)38-7-9-39(10-8-38)26(43)17-3-4-32-14-21(17)41/h1-2,5-6,11-13,17,21,32,41H,3-4,7-10,14H2,(H,33,36)(H,35,37)/t17-,21+/m0/s1
• InChIKey: VAOQQFLWTUMFOO-LAUBAEHRSA-N
• XLogP: 2.79
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.02
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone?

The IUPAC name of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone (CID 157024685) is [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone.

What is the SMILES notation for [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone?

The canonical SMILES for [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone is O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCN(C(=O)[C@H]2CCNC[C@H]2O)CC1.

What is the InChIKey of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone?

The InChIKey is VAOQQFLWTUMFOO-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H27ClF3N9O3/c28-19-11-15(36-23-24-34-13-20(40(24)6-5-33-23)18-12-35-37-22(18)27(29,30)31)1-2-16(19)25(42)38-7-9-39(10-8-38)26(43)17-3-4-32-14-21(17)41/h1-2,5-6,11-13,17,21,32,41H,3-4,7-10,14H2,(H,33,36)(H,35,37)/t17-,21+/m0/s1.

What are the key properties of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone?

[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone has a molecular weight of 618.02 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone is sourced from PubChem (CID 157024685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).