4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide

C25H33F2N5O2 — CID 143999875

IUPAC4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide
SMILESCOC1CCN(CCc2ccc(Nc3cc(NC/C(CF)=C(/C)F)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C25H33F2N5O2/c1-17(27)19(14-26)15-29-23-13-24(30-16-22(23)25(28)33)31-20-5-3-18(4-6-20)7-10-32-11-8-21(34-2)9-12-32/h3-6,13,16,21H,7-12,14-15H2,1-2H3,(H2,28,33)(H2,29,30,31)/b19-17-
InChIKeyNKTAZAHUUYKYKX-ZPHPHTNESA-N
MW473.57 g/mol
LogP4.20
Rot. Bonds11

About 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide

4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide (PubChem CID 143999875) has the molecular formula C25H33F2N5O2 and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide
PubChem CID143999875
Molecular FormulaC25H33F2N5O2
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide
SMILESCOC1CCN(CCc2ccc(Nc3cc(NC/C(CF)=C(/C)F)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C25H33F2N5O2/c1-17(27)19(14-26)15-29-23-13-24(30-16-22(23)25(28)33)31-20-5-3-18(4-6-20)7-10-32-11-8-21(34-2)9-12-32/h3-6,13,16,21H,7-12,14-15H2,1-2H3,(H2,28,33)(H2,29,30,31)/b19-17-
InChIKeyNKTAZAHUUYKYKX-ZPHPHTNESA-N
XLogP4.20
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide?
The IUPAC name of 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide (CID 143999875) is 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide is COC1CCN(CCc2ccc(Nc3cc(NC/C(CF)=C(/C)F)c(C(N)=O)cn3)cc2)CC1.
What is the InChIKey of 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide?
The InChIKey is NKTAZAHUUYKYKX-ZPHPHTNESA-N. The full InChI is InChI=1S/C25H33F2N5O2/c1-17(27)19(14-26)15-29-23-13-24(30-16-22(23)25(28)33)31-20-5-3-18(4-6-20)7-10-32-11-8-21(34-2)9-12-32/h3-6,13,16,21H,7-12,14-15H2,1-2H3,(H2,28,33)(H2,29,30,31)/b19-17-.
What are the key properties of 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide?
4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-fluoro-2-(fluoromethyl)but-2-enyl]amino]-6-[4-[2-(4-methoxypiperidin-1-yl)ethyl]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 143999875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).