[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride

C30H33ClF2N8O5 — CID 122620364

IUPAC[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride
SMILESC[C@H](N)C(=O)OCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)ccc3c(=O)n2C)c1.Cl
InChIInChI=1S/C30H32F2N8O5.ClH/c1-17(33)27(42)44-16-18-3-6-25(45-28(31)32)20(9-18)14-40-24-10-19(4-5-23(24)26(41)37(40)2)21-11-34-29(35-12-21)38-7-8-39-22(15-38)13-36-30(39)43;/h3-6,9-12,17,22,28H,7-8,13-16,33H2,1-2H3,(H,36,43);1H/t17-,22+;/m0./s1
InChIKeyNGZGZOXDJCRNNA-OTCZLQCGSA-N
MW659.09 g/mol
LogP2.47
Rot. Bonds9

About [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride

[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride (PubChem CID 122620364) has the molecular formula C30H33ClF2N8O5 and a molecular weight of 659.09 g/mol. Its IUPAC name is [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride.

Molecular Properties

Compound Name[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride
PubChem CID122620364
Molecular FormulaC30H33ClF2N8O5
Molecular Weight659.09 g/mol
Exact Mass658.22
IUPAC Name[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride
SMILESC[C@H](N)C(=O)OCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)ccc3c(=O)n2C)c1.Cl
InChIInChI=1S/C30H32F2N8O5.ClH/c1-17(33)27(42)44-16-18-3-6-25(45-28(31)32)20(9-18)14-40-24-10-19(4-5-23(24)26(41)37(40)2)21-11-34-29(35-12-21)38-7-8-39-22(15-38)13-36-30(39)43;/h3-6,9-12,17,22,28H,7-8,13-16,33H2,1-2H3,(H,36,43);1H/t17-,22+;/m0./s1
InChIKeyNGZGZOXDJCRNNA-OTCZLQCGSA-N
XLogP2.47
TPSA149.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.09
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride?
The IUPAC name of [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride (CID 122620364) is [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride.
What is the SMILES notation for [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride?
The canonical SMILES for [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride is C[C@H](N)C(=O)OCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)ccc3c(=O)n2C)c1.Cl.
What is the InChIKey of [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride?
The InChIKey is NGZGZOXDJCRNNA-OTCZLQCGSA-N. The full InChI is InChI=1S/C30H32F2N8O5.ClH/c1-17(33)27(42)44-16-18-3-6-25(45-28(31)32)20(9-18)14-40-24-10-19(4-5-23(24)26(41)37(40)2)21-11-34-29(35-12-21)38-7-8-39-22(15-38)13-36-30(39)43;/h3-6,9-12,17,22,28H,7-8,13-16,33H2,1-2H3,(H,36,43);1H/t17-,22+;/m0./s1.
What are the key properties of [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride?
[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride has a molecular weight of 659.09 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-aminopropanoate;hydrochloride is sourced from PubChem (CID 122620364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).