3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde

C25H34Cl2F5N7O — CID 159547608

IUPAC3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde
SMILESC[C@H]1CN(C)CCN1c1cc(N)c(Cl)c(F)n1.Cc1cc(N2CCN(C)C[C@@H]2C)nc(F)c1Cl.O=CC(F)(F)F
InChIInChI=1S/C12H17ClFN3.C11H16ClFN4.C2HF3O/c1-8-6-10(15-12(14)11(8)13)17-5-4-16(3)7-9(17)2;1-7-6-16(2)3-4-17(7)9-5-8(14)10(12)11(13)15-9;3-2(4,5)1-6/h6,9H,4-5,7H2,1-3H3;5,7H,3-4,6H2,1-2H3,(H2,14,15);1H/t9-;7-;/m00./s1
InChIKeyMEZLZMSLAUETPG-QOAIKHJGSA-N
MW614.49 g/mol
LogP4.67
Rot. Bonds2

About 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde

3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde (PubChem CID 159547608) has the molecular formula C25H34Cl2F5N7O and a molecular weight of 614.49 g/mol. Its IUPAC name is 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde
PubChem CID159547608
Molecular FormulaC25H34Cl2F5N7O
Molecular Weight614.49 g/mol
Exact Mass613.21
IUPAC Name3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde
SMILESC[C@H]1CN(C)CCN1c1cc(N)c(Cl)c(F)n1.Cc1cc(N2CCN(C)C[C@@H]2C)nc(F)c1Cl.O=CC(F)(F)F
InChIInChI=1S/C12H17ClFN3.C11H16ClFN4.C2HF3O/c1-8-6-10(15-12(14)11(8)13)17-5-4-16(3)7-9(17)2;1-7-6-16(2)3-4-17(7)9-5-8(14)10(12)11(13)15-9;3-2(4,5)1-6/h6,9H,4-5,7H2,1-3H3;5,7H,3-4,6H2,1-2H3,(H2,14,15);1H/t9-;7-;/m00./s1
InChIKeyMEZLZMSLAUETPG-QOAIKHJGSA-N
XLogP4.67
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-4-(1-cyclopropylethyl)-2-methylpiperazine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-4-(1-cyclopropylethyl)-2-methylpiperazine;(2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-4-(1-cyclopropylethyl)-2-methylpiperazine;(2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine;1-cyclopropylethanone;2,2,2-trifluoroacetaldehyde
CID 157355149
3-chloro-6-[(2S)-4-[(1R)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine;3-chloro-6-[(2S)-4-[(1S)-1-cyclopropylethyl]-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine
CID 159774527

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde (CID 159547608) is 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde is C[C@H]1CN(C)CCN1c1cc(N)c(Cl)c(F)n1.Cc1cc(N2CCN(C)C[C@@H]2C)nc(F)c1Cl.O=CC(F)(F)F.
What is the InChIKey of 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde?
The InChIKey is MEZLZMSLAUETPG-QOAIKHJGSA-N. The full InChI is InChI=1S/C12H17ClFN3.C11H16ClFN4.C2HF3O/c1-8-6-10(15-12(14)11(8)13)17-5-4-16(3)7-9(17)2;1-7-6-16(2)3-4-17(7)9-5-8(14)10(12)11(13)15-9;3-2(4,5)1-6/h6,9H,4-5,7H2,1-3H3;5,7H,3-4,6H2,1-2H3,(H2,14,15);1H/t9-;7-;/m00./s1.
What are the key properties of 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde?
3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde has a molecular weight of 614.49 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-amine;(2S)-1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4-dimethylpiperazine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159547608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).