[(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

IUPAC[(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
SMILESCOc1cc(F)ccc1Oc1ccc(/C=C(\F)c2nccc(-c3ccnnc3)n2)c(N2CCC[C@@H](CN)C2)c1Cl
InChIInChI=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
InChIKeyGIDDWPRMBWXACM-FPJJECCMSA-N
MW565.02 g/mol
LogP6.17
Rot. Bonds8

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 CID171629977
Molecular FormulaC29H27ClF2N6O2
Molecular Weight565.02 g/mol
Exact Mass564.19
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
SMILESCOc1cc(F)ccc1Oc1ccc(/C=C(\F)c2nccc(-c3ccnnc3)n2)c(N2CCC[C@@H](CN)C2)c1Cl
InChIInChI=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
InChIKeyGIDDWPRMBWXACM-FPJJECCMSA-N
XLogP6.17
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).