1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone

C23H29FN4O2 — CID 162182815

IUPAC1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone
SMILESNc1ncc(-c2ccc(N3CCNCC3)cc2F)cc1C(=O)CC1CCC(O)CC1
InChIInChI=1S/C23H29FN4O2/c24-21-13-17(28-9-7-26-8-10-28)3-6-19(21)16-12-20(23(25)27-14-16)22(30)11-15-1-4-18(29)5-2-15/h3,6,12-15,18,26,29H,1-2,4-5,7-11H2,(H2,25,27)
InChIKeyZPGMAPPSQGBQAU-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.00
Rot. Bonds5

About 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone

1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone (PubChem CID 162182815) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone
PubChem CID162182815
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone
SMILESNc1ncc(-c2ccc(N3CCNCC3)cc2F)cc1C(=O)CC1CCC(O)CC1
InChIInChI=1S/C23H29FN4O2/c24-21-13-17(28-9-7-26-8-10-28)3-6-19(21)16-12-20(23(25)27-14-16)22(30)11-15-1-4-18(29)5-2-15/h3,6,12-15,18,26,29H,1-2,4-5,7-11H2,(H2,25,27)
InChIKeyZPGMAPPSQGBQAU-UHFFFAOYSA-N
XLogP3.00
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone?
The IUPAC name of 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone (CID 162182815) is 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone.
What is the SMILES notation for 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone?
The canonical SMILES for 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone is Nc1ncc(-c2ccc(N3CCNCC3)cc2F)cc1C(=O)CC1CCC(O)CC1.
What is the InChIKey of 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone?
The InChIKey is ZPGMAPPSQGBQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c24-21-13-17(28-9-7-26-8-10-28)3-6-19(21)16-12-20(23(25)27-14-16)22(30)11-15-1-4-18(29)5-2-15/h3,6,12-15,18,26,29H,1-2,4-5,7-11H2,(H2,25,27).
What are the key properties of 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone?
1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone has a molecular weight of 412.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(2-fluoro-4-piperazin-1-ylphenyl)-3-pyridinyl]-2-(4-hydroxycyclohexyl)ethanone is sourced from PubChem (CID 162182815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).