2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile

C27H21ClF2N10O2 — CID 147064982

About 2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile

2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (PubChem CID 147064982) has the molecular formula C27H21ClF2N10O2 and a molecular weight of 590.98 g/mol. Its IUPAC name is 2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)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-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
• PubChem CID: 147064982
• Molecular Formula: C27H21ClF2N10O2
• Molecular Weight: 590.98 g/mol
• Exact Mass: 590.15
• IUPAC Name: 2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
• SMILES: N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(c6nn[nH]n6)CC5)c(Cl)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C27H21ClF2N10O2/c28-19-13-16(1-2-17(19)27(41)39-9-5-15(6-10-39)24-35-37-38-36-24)34-25-26-33-14-20(40(26)11-8-32-25)18-3-4-21(42-12-7-31)23(30)22(18)29/h1-4,8,11,13-15H,5-6,9-10,12H2,(H,32,34)(H,35,36,37,38)
• InChIKey: BDXGZAUCLKXYHH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 150.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.98
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)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-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (CID 147064982) is 2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)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-(2H-tetrazol-5-yl)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-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(c6nn[nH]n6)CC5)c(Cl)c4)nccn23)c(F)c1F.

What is the InChIKey of 2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

The InChIKey is BDXGZAUCLKXYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N10O2/c28-19-13-16(1-2-17(19)27(41)39-9-5-15(6-10-39)24-35-37-38-36-24)34-25-26-33-14-20(40(26)11-8-32-25)18-3-4-21(42-12-7-31)23(30)22(18)29/h1-4,8,11,13-15H,5-6,9-10,12H2,(H,32,34)(H,35,36,37,38).

What are the key properties of 2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile has a molecular weight of 590.98 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is sourced from PubChem (CID 147064982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).