[(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine

C29H27ClF2N6O2 — CID 171629977

About [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine

[(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine (PubChem CID 171629977) has the molecular formula C29H27ClF2N6O2 and a molecular weight of 565.02 g/mol. Its IUPAC name is [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine.

Molecular Properties

• Compound Name: [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine
• PubChem CID: 171629977
• Molecular Formula: C29H27ClF2N6O2
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.19
• IUPAC Name: [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine
• SMILES: COc1cc(F)ccc1Oc1ccc(/C=C(\F)c2nccc(-c3ccnnc3)n2)c(N2CCC[C@@H](CN)C2)c1Cl
• InChI: InChI=1S/C29H27ClF2N6O2/c1-39-26-14-21(31)5-7-24(26)40-25-6-4-19(28(27(25)30)38-12-2-3-18(15-33)17-38)13-22(32)29-34-10-9-23(37-29)20-8-11-35-36-16-20/h4-11,13-14,16,18H,2-3,12,15,17,33H2,1H3/b22-13-/t18-/m0/s1
• InChIKey: GIDDWPRMBWXACM-FPJJECCMSA-N
• XLogP: 6.17
• TPSA: 99.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine?

The IUPAC name of [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine (CID 171629977) is [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine.

What is the SMILES notation for [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine?

The canonical SMILES for [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine is COc1cc(F)ccc1Oc1ccc(/C=C(\F)c2nccc(-c3ccnnc3)n2)c(N2CCC[C@@H](CN)C2)c1Cl.

What is the InChIKey of [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine?

The InChIKey is GIDDWPRMBWXACM-FPJJECCMSA-N. The full InChI is InChI=1S/C29H27ClF2N6O2/c1-39-26-14-21(31)5-7-24(26)40-25-6-4-19(28(27(25)30)38-12-2-3-18(15-33)17-38)13-22(32)29-34-10-9-23(37-29)20-8-11-35-36-16-20/h4-11,13-14,16,18H,2-3,12,15,17,33H2,1H3/b22-13-/t18-/m0/s1.

What are the key properties of [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine?

[(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine has a molecular weight of 565.02 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 171629977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).