2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde

C18H20Cl2FIN4O2 — CID 87672201

IUPAC2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(I)c(Cl)c3C)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C18H20Cl2FIN4O2/c1-10-8-24(14-7-15(28-3)12(19)6-13(14)21)4-5-25(10)16(9-27)26-11(2)17(20)18(22)23-26/h6-7,9-10,16H,4-5,8H2,1-3H3/t10-,16?/m0/s1
InChIKeyRNEJUBDLXXQURG-VQVVDHBBSA-N
MW541.19 g/mol
LogP4.16
Rot. Bonds5

About 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde

2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde (PubChem CID 87672201) has the molecular formula C18H20Cl2FIN4O2 and a molecular weight of 541.19 g/mol. Its IUPAC name is 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde
PubChem CID87672201
Molecular FormulaC18H20Cl2FIN4O2
Molecular Weight541.19 g/mol
Exact Mass540.00
IUPAC Name2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(I)c(Cl)c3C)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C18H20Cl2FIN4O2/c1-10-8-24(14-7-15(28-3)12(19)6-13(14)21)4-5-25(10)16(9-27)26-11(2)17(20)18(22)23-26/h6-7,9-10,16H,4-5,8H2,1-3H3/t10-,16?/m0/s1
InChIKeyRNEJUBDLXXQURG-VQVVDHBBSA-N
XLogP4.16
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.19
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde
CID 87564983
2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-c]pyridin-2-ylacetaldehyde
CID 87550364
2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde
CID 87610095
2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87609877
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[4,3-b]pyridin-1-yl)ethanone
CID 142790176
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87951835
2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 87609837
5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
CID 143061571
2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87649513
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde
CID 87549031
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone
CID 143061525
4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline
CID 107259252

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde?
The IUPAC name of 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde (CID 87672201) is 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde?
The canonical SMILES for 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(I)c(Cl)c3C)[C@@H](C)C2)c(F)cc1Cl.
What is the InChIKey of 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde?
The InChIKey is RNEJUBDLXXQURG-VQVVDHBBSA-N. The full InChI is InChI=1S/C18H20Cl2FIN4O2/c1-10-8-24(14-7-15(28-3)12(19)6-13(14)21)4-5-25(10)16(9-27)26-11(2)17(20)18(22)23-26/h6-7,9-10,16H,4-5,8H2,1-3H3/t10-,16?/m0/s1.
What are the key properties of 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde?
2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde has a molecular weight of 541.19 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetaldehyde is sourced from PubChem (CID 87672201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).