2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile

C32H32ClFN8O3 — CID 146700359

About 2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile

2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile (PubChem CID 146700359) has the molecular formula C32H32ClFN8O3 and a molecular weight of 631.11 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
• PubChem CID: 146700359
• Molecular Formula: C32H32ClFN8O3
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.23
• IUPAC Name: 2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4Cl)cnc23)ccc1C(=O)N1CCN(C(=O)C2CCNCC2)CC1
• InChI: InChI=1S/C32H32ClFN8O3/c1-20-18-22(2-3-23(20)32(44)41-15-13-40(14-16-41)31(43)21-6-9-36-10-7-21)39-29-30-38-19-25(42(30)12-11-37-29)24-4-5-26(45-17-8-35)28(34)27(24)33/h2-5,11-12,18-19,21,36H,6-7,9-10,13-17H2,1H3,(H,37,39)
• InChIKey: QTINJRUMAOCICF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 127.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.11
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile (CID 146700359) is 2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile.

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

The canonical SMILES for 2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4Cl)cnc23)ccc1C(=O)N1CCN(C(=O)C2CCNCC2)CC1.

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

The InChIKey is QTINJRUMAOCICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN8O3/c1-20-18-22(2-3-23(20)32(44)41-15-13-40(14-16-41)31(43)21-6-9-36-10-7-21)39-29-30-38-19-25(42(30)12-11-37-29)24-4-5-26(45-17-8-35)28(34)27(24)33/h2-5,11-12,18-19,21,36H,6-7,9-10,13-17H2,1H3,(H,37,39).

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

2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile has a molecular weight of 631.11 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile is sourced from PubChem (CID 146700359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).