1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone

C40H46F2N6O4 — CID 170696213

IUPAC1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3F)c2F)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H46F2N6O4/c1-25(49)47-18-13-30(14-19-47)44-23-28-9-8-27(22-36(28)51-3)39-38(42)33(12-17-43-39)32-6-5-7-34(37(32)41)35-11-10-29(40(46-35)52-4)24-45-31-15-20-48(21-16-31)26(2)50/h5-12,17,22,30-31,44-45H,13-16,18-21,23-24H2,1-4H3
InChIKeyPPZPJEJWTVTIQM-UHFFFAOYSA-N
MW712.84 g/mol
LogP5.97
Rot. Bonds11

About 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 170696213) has the molecular formula C40H46F2N6O4 and a molecular weight of 712.84 g/mol. Its IUPAC name is 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
PubChem CID170696213
Molecular FormulaC40H46F2N6O4
Molecular Weight712.84 g/mol
Exact Mass712.35
IUPAC Name1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3F)c2F)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C40H46F2N6O4/c1-25(49)47-18-13-30(14-19-47)44-23-28-9-8-27(22-36(28)51-3)39-38(42)33(12-17-43-39)32-6-5-7-34(37(32)41)35-11-10-29(40(46-35)52-4)24-45-31-15-20-48(21-16-31)26(2)50/h5-12,17,22,30-31,44-45H,13-16,18-21,23-24H2,1-4H3
InChIKeyPPZPJEJWTVTIQM-UHFFFAOYSA-N
XLogP5.97
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone (CID 170696213) is 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3F)c2F)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is PPZPJEJWTVTIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N6O4/c1-25(49)47-18-13-30(14-19-47)44-23-28-9-8-27(22-36(28)51-3)39-38(42)33(12-17-43-39)32-6-5-7-34(37(32)41)35-11-10-29(40(46-35)52-4)24-45-31-15-20-48(21-16-31)26(2)50/h5-12,17,22,30-31,44-45H,13-16,18-21,23-24H2,1-4H3.
What are the key properties of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 712.84 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170696213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).