5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride

C22H27Cl2F2N5O2 — CID 127039512

IUPAC5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCNC)cc2F)c(Cl)nc(-n2cccn2)c1=O.Cl
InChIInChI=1S/C22H26ClF2N5O2.ClH/c1-4-14(2)13-29-19(20(23)28-21(22(29)31)30-9-5-8-27-30)18-16(24)11-15(12-17(18)25)32-10-6-7-26-3;/h5,8-9,11-12,14,26H,4,6-7,10,13H2,1-3H3;1H/t14-;/m0./s1
InChIKeyVOQZXJMFCPFQCO-UQKRIMTDSA-N
MW502.39 g/mol
LogP4.48
Rot. Bonds10

About 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride

5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride (PubChem CID 127039512) has the molecular formula C22H27Cl2F2N5O2 and a molecular weight of 502.39 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride.

Molecular Properties

Compound Name5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride
PubChem CID127039512
Molecular FormulaC22H27Cl2F2N5O2
Molecular Weight502.39 g/mol
Exact Mass501.15
IUPAC Name5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride
SMILESCC[C@H](C)Cn1c(-c2c(F)cc(OCCCNC)cc2F)c(Cl)nc(-n2cccn2)c1=O.Cl
InChIInChI=1S/C22H26ClF2N5O2.ClH/c1-4-14(2)13-29-19(20(23)28-21(22(29)31)30-9-5-8-27-30)18-16(24)11-15(12-17(18)25)32-10-6-7-26-3;/h5,8-9,11-12,14,26H,4,6-7,10,13H2,1-3H3;1H/t14-;/m0./s1
InChIKeyVOQZXJMFCPFQCO-UQKRIMTDSA-N
XLogP4.48
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride?
The IUPAC name of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride (CID 127039512) is 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride.
What is the SMILES notation for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride?
The canonical SMILES for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride is CC[C@H](C)Cn1c(-c2c(F)cc(OCCCNC)cc2F)c(Cl)nc(-n2cccn2)c1=O.Cl.
What is the InChIKey of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride?
The InChIKey is VOQZXJMFCPFQCO-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H26ClF2N5O2.ClH/c1-4-14(2)13-29-19(20(23)28-21(22(29)31)30-9-5-8-27-30)18-16(24)11-15(12-17(18)25)32-10-6-7-26-3;/h5,8-9,11-12,14,26H,4,6-7,10,13H2,1-3H3;1H/t14-;/m0./s1.
What are the key properties of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride?
5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride has a molecular weight of 502.39 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-1-[(2S)-2-methylbutyl]-3-pyrazol-1-ylpyrazin-2-one;hydrochloride is sourced from PubChem (CID 127039512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).