2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile

C32H31ClF2N8O4 — CID 154943923

About 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile

2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (PubChem CID 154943923) has the molecular formula C32H31ClF2N8O4 and a molecular weight of 665.10 g/mol. Its IUPAC name is 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
• PubChem CID: 154943923
• Molecular Formula: C32H31ClF2N8O4
• Molecular Weight: 665.10 g/mol
• Exact Mass: 664.21
• IUPAC Name: 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
• SMILES: N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)N6CCN[C@H](CO)C6)CC5)c(Cl)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C32H31ClF2N8O4/c33-24-15-20(1-2-22(24)32(46)41-10-5-19(6-11-41)31(45)42-12-8-37-21(17-42)18-44)40-29-30-39-16-25(43(30)13-9-38-29)23-3-4-26(47-14-7-36)28(35)27(23)34/h1-4,9,13,15-16,19,21,37,44H,5-6,8,10-12,14,17-18H2,(H,38,40)/t21-/m0/s1
• InChIKey: VFYNRSKEHQHGPJ-NRFANRHFSA-N
• XLogP: 3.62
• TPSA: 148.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.10
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

The IUPAC name of 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (CID 154943923) is 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

The canonical SMILES for 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(C(=O)N6CCN[C@H](CO)C6)CC5)c(Cl)c4)nccn23)c(F)c1F.

What is the InChIKey of 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

The InChIKey is VFYNRSKEHQHGPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C32H31ClF2N8O4/c33-24-15-20(1-2-22(24)32(46)41-10-5-19(6-11-41)31(45)42-12-8-37-21(17-42)18-44)40-29-30-39-16-25(43(30)13-9-38-29)23-3-4-26(47-14-7-36)28(35)27(23)34/h1-4,9,13,15-16,19,21,37,44H,5-6,8,10-12,14,17-18H2,(H,38,40)/t21-/m0/s1.

What are the key properties of 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile has a molecular weight of 665.10 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is sourced from PubChem (CID 154943923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).