N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide

C29H27F2N7O3 — CID 154958384

About N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide

N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide (PubChem CID 154958384) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide
• PubChem CID: 154958384
• Molecular Formula: C29H27F2N7O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCC(CNC=O)CC1
• InChI: InChI=1S/C29H27F2N7O3/c1-18-14-20(2-3-21(18)29(40)37-10-6-19(7-11-37)15-33-17-39)36-27-28-35-16-23(38(28)12-9-34-27)22-4-5-24(41-13-8-32)26(31)25(22)30/h2-5,9,12,14,16-17,19H,6-7,10-11,13,15H2,1H3,(H,33,39)(H,34,36)
• InChIKey: UULRBPOHHDADHB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 124.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide?

The IUPAC name of N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide (CID 154958384) is N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide.

What is the SMILES notation for N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide?

The canonical SMILES for N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCC(CNC=O)CC1.

What is the InChIKey of N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide?

The InChIKey is UULRBPOHHDADHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O3/c1-18-14-20(2-3-21(18)29(40)37-10-6-19(7-11-37)15-33-17-39)36-27-28-35-16-23(38(28)12-9-34-27)22-4-5-24(41-13-8-32)26(31)25(22)30/h2-5,9,12,14,16-17,19H,6-7,10-11,13,15H2,1H3,(H,33,39)(H,34,36).

What are the key properties of N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide?

N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide has a molecular weight of 559.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]formamide is sourced from PubChem (CID 154958384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).