N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

C29H28F2N8O2 — CID 59503496

IUPACN-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2ccc(CN3CCOCC3)cc2)n1
InChIInChI=1S/C29H28F2N8O2/c1-19-15-39-25(21-13-33-38(17-21)18-26(40)36-24-4-2-3-23(30)27(24)31)14-32-29(39)28(34-19)35-22-7-5-20(6-8-22)16-37-9-11-41-12-10-37/h2-8,13-15,17H,9-12,16,18H2,1H3,(H,34,35)(H,36,40)
InChIKeyJVQQDVPDOALSIZ-UHFFFAOYSA-N
MW558.59 g/mol
LogP4.39
Rot. Bonds8

About N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (PubChem CID 59503496) has the molecular formula C29H28F2N8O2 and a molecular weight of 558.59 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
PubChem CID59503496
Molecular FormulaC29H28F2N8O2
Molecular Weight558.59 g/mol
Exact Mass558.23
IUPAC NameN-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2ccc(CN3CCOCC3)cc2)n1
InChIInChI=1S/C29H28F2N8O2/c1-19-15-39-25(21-13-33-38(17-21)18-26(40)36-24-4-2-3-23(30)27(24)31)14-32-29(39)28(34-19)35-22-7-5-20(6-8-22)16-37-9-11-41-12-10-37/h2-8,13-15,17H,9-12,16,18H2,1H3,(H,34,35)(H,36,40)
InChIKeyJVQQDVPDOALSIZ-UHFFFAOYSA-N
XLogP4.39
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (CID 59503496) is N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2ccc(CN3CCOCC3)cc2)n1.
What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
The InChIKey is JVQQDVPDOALSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O2/c1-19-15-39-25(21-13-33-38(17-21)18-26(40)36-24-4-2-3-23(30)27(24)31)14-32-29(39)28(34-19)35-22-7-5-20(6-8-22)16-37-9-11-41-12-10-37/h2-8,13-15,17H,9-12,16,18H2,1H3,(H,34,35)(H,36,40).
What are the key properties of N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide?
N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 558.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 59503496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).