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

C32H32F2N8O4 — CID 154943427

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

2-[2,3-difluoro-4-[8-[4-[4-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile (PubChem CID 154943427) has the molecular formula C32H32F2N8O4 and a molecular weight of 630.66 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[8-[4-[4-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-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-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
• PubChem CID: 154943427
• Molecular Formula: C32H32F2N8O4
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.25
• IUPAC Name: 2-[2,3-difluoro-4-[8-[4-[4-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-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)N1CCN(C(=O)[C@@H]2C[C@](C)(O)CN2)CC1
• InChI: InChI=1S/C32H32F2N8O4/c1-19-15-20(3-4-21(19)30(43)40-10-12-41(13-11-40)31(44)23-16-32(2,45)18-38-23)39-28-29-37-17-24(42(29)9-8-36-28)22-5-6-25(46-14-7-35)27(34)26(22)33/h3-6,8-9,15,17,23,38,45H,10-14,16,18H2,1-2H3,(H,36,39)/t23-,32-/m0/s1
• InChIKey: CCWRGLCRDMCLEK-UDNBHOFDSA-N
• XLogP: 3.03
• TPSA: 148.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	3.03
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-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-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-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile (CID 154943427) is 2-[2,3-difluoro-4-[8-[4-[4-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-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-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-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-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-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)N1CCN(C(=O)[C@@H]2C[C@](C)(O)CN2)CC1.

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

The InChIKey is CCWRGLCRDMCLEK-UDNBHOFDSA-N. The full InChI is InChI=1S/C32H32F2N8O4/c1-19-15-20(3-4-21(19)30(43)40-10-12-41(13-11-40)31(44)23-16-32(2,45)18-38-23)39-28-29-37-17-24(42(29)9-8-36-28)22-5-6-25(46-14-7-35)27(34)26(22)33/h3-6,8-9,15,17,23,38,45H,10-14,16,18H2,1-2H3,(H,36,39)/t23-,32-/m0/s1.

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

2-[2,3-difluoro-4-[8-[4-[4-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile has a molecular weight of 630.66 g/mol, XLogP of 3.03, 7 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-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile is sourced from PubChem (CID 154943427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).