tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate

C27H28ClF3N8O3 — CID 157024552

About tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate (PubChem CID 157024552) has the molecular formula C27H28ClF3N8O3 and a molecular weight of 605.02 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate
• PubChem CID: 157024552
• Molecular Formula: C27H28ClF3N8O3
• Molecular Weight: 605.02 g/mol
• Exact Mass: 604.19
• IUPAC Name: tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1
• InChI: InChI=1S/C27H28ClF3N8O3/c1-26(2,3)42-25(41)36-15-6-9-38(10-7-15)24(40)17-5-4-16(12-19(17)28)35-22-23-33-14-20(39(23)11-8-32-22)18-13-34-37-21(18)27(29,30)31/h4-5,8,11-15H,6-7,9-10H2,1-3H3,(H,32,35)(H,34,37)(H,36,41)
• InChIKey: OJKPVTJFZAHEAS-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 129.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate (CID 157024552) is tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1.

What is the InChIKey of tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate?

The InChIKey is OJKPVTJFZAHEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O3/c1-26(2,3)42-25(41)36-15-6-9-38(10-7-15)24(40)17-5-4-16(12-19(17)28)35-22-23-33-14-20(39(23)11-8-32-22)18-13-34-37-21(18)27(29,30)31/h4-5,8,11-15H,6-7,9-10H2,1-3H3,(H,32,35)(H,34,37)(H,36,41).

What are the key properties of tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate has a molecular weight of 605.02 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 157024552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).