(2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine

C12H16ClFIN3 — CID 139405262

IUPAC(2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine
SMILESC[C@@H]1CN(C)C[C@H](C)N1c1cc(I)c(Cl)c(F)n1
InChIInChI=1S/C12H16ClFIN3/c1-7-5-17(3)6-8(2)18(7)10-4-9(15)11(13)12(14)16-10/h4,7-8H,5-6H2,1-3H3/t7-,8+
InChIKeyRIVATECYXPGGQH-OCAPTIKFSA-N
MW383.64 g/mol
LogP3.01
Rot. Bonds1

About (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine

(2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine (PubChem CID 139405262) has the molecular formula C12H16ClFIN3 and a molecular weight of 383.64 g/mol. Its IUPAC name is (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine.

Molecular Properties

Compound Name(2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine
PubChem CID139405262
Molecular FormulaC12H16ClFIN3
Molecular Weight383.64 g/mol
Exact Mass383.01
IUPAC Name(2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine
SMILESC[C@@H]1CN(C)C[C@H](C)N1c1cc(I)c(Cl)c(F)n1
InChIInChI=1S/C12H16ClFIN3/c1-7-5-17(3)6-8(2)18(7)10-4-9(15)11(13)12(14)16-10/h4,7-8H,5-6H2,1-3H3/t7-,8+
InChIKeyRIVATECYXPGGQH-OCAPTIKFSA-N
XLogP3.01
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.64
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-6-fluoro-4-methyl-2-pyridinyl)-2,4,6-trimethylpiperazine
CID 139405266
1-(5-chloro-6-fluoro-2-pyridinyl)-2,4,6-trimethylpiperazine
CID 139405281
3-chloro-2-fluoro-6-[(3R)-3-fluoropyrrolidin-1-yl]-4-iodopyridine
CID 139405267
[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid
CID 155227649
1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2-methyl-4-tritylpiperazine
CID 155227612
5-(6-chloro-2-methylpyrimidin-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121205987
3-chloro-2-fluoro-6-[4-(2-methoxyethyl)-2-methylpiperazin-1-yl]pyridin-4-amine
CID 139391098
3-chloro-6-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-2-fluoropyridin-4-amine
CID 139405504
13-chloro-11-fluoro-3,5,9,12,15-pentamethyl-16-methylidene-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene
CID 167707156
3-chloro-2-fluoro-6-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine
CID 139405533
4-chloro-6-(3,4-dimethylpiperazin-1-yl)pyrimidin-2-amine
CID 80735813
2-fluoro-3,4-diiodo-6-pyrrolidin-1-ylpyridine
CID 46318169

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine?
The IUPAC name of (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine (CID 139405262) is (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine.
What is the SMILES notation for (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine?
The canonical SMILES for (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine is C[C@@H]1CN(C)C[C@H](C)N1c1cc(I)c(Cl)c(F)n1.
What is the InChIKey of (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine?
The InChIKey is RIVATECYXPGGQH-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H16ClFIN3/c1-7-5-17(3)6-8(2)18(7)10-4-9(15)11(13)12(14)16-10/h4,7-8H,5-6H2,1-3H3/t7-,8+.
What are the key properties of (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine?
(2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine has a molecular weight of 383.64 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1-(5-chloro-6-fluoro-4-iodo-2-pyridinyl)-2,4,6-trimethylpiperazine is sourced from PubChem (CID 139405262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).