2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile

C33H34F2N8O4 — CID 154943874

About 2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile

2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile (PubChem CID 154943874) has the molecular formula C33H34F2N8O4 and a molecular weight of 644.68 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
• PubChem CID: 154943874
• Molecular Formula: C33H34F2N8O4
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.27
• IUPAC Name: 2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCC(C(=O)N2CCN[C@H](CO)C2)CC1
• InChI: InChI=1S/C33H34F2N8O4/c1-20-16-22(2-3-24(20)33(46)41-11-6-21(7-12-41)32(45)42-13-9-37-23(18-42)19-44)40-30-31-39-17-26(43(31)14-10-38-30)25-4-5-27(47-15-8-36)29(35)28(25)34/h2-5,10,14,16-17,21,23,37,44H,6-7,9,11-13,15,18-19H2,1H3,(H,38,40)/t23-/m0/s1
• InChIKey: AMDOVPPQXZMSBH-QHCPKHFHSA-N
• XLogP: 3.27
• 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	644.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile (CID 154943874) is 2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile.

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

The canonical SMILES for 2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCC(C(=O)N2CCN[C@H](CO)C2)CC1.

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

The InChIKey is AMDOVPPQXZMSBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H34F2N8O4/c1-20-16-22(2-3-24(20)33(46)41-11-6-21(7-12-41)32(45)42-13-9-37-23(18-42)19-44)40-30-31-39-17-26(43(31)14-10-38-30)25-4-5-27(47-15-8-36)29(35)28(25)34/h2-5,10,14,16-17,21,23,37,44H,6-7,9,11-13,15,18-19H2,1H3,(H,38,40)/t23-/m0/s1.

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

2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile has a molecular weight of 644.68 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-difluoro-4-[8-[4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile is sourced from PubChem (CID 154943874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).