6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide

C33H34F3N5O2 — CID 155200253

IUPAC6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
SMILESC=C(Nc1cc(Oc2ccc3c(C(=O)NC)cccc3c2)ccn1)c1ccc(CN2CCN(C)CC2C)c(C(F)(F)F)c1
InChIInChI=1S/C33H34F3N5O2/c1-21-19-40(4)14-15-41(21)20-25-9-8-23(17-30(25)33(34,35)36)22(2)39-31-18-27(12-13-38-31)43-26-10-11-28-24(16-26)6-5-7-29(28)32(42)37-3/h5-13,16-18,21H,2,14-15,19-20H2,1,3-4H3,(H,37,42)(H,38,39)
InChIKeyQVPQYNJIDPBCFS-UHFFFAOYSA-N
MW589.66 g/mol
LogP6.62
Rot. Bonds8

About 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide

6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide (PubChem CID 155200253) has the molecular formula C33H34F3N5O2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
PubChem CID155200253
Molecular FormulaC33H34F3N5O2
Molecular Weight589.66 g/mol
Exact Mass589.27
IUPAC Name6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
SMILESC=C(Nc1cc(Oc2ccc3c(C(=O)NC)cccc3c2)ccn1)c1ccc(CN2CCN(C)CC2C)c(C(F)(F)F)c1
InChIInChI=1S/C33H34F3N5O2/c1-21-19-40(4)14-15-41(21)20-25-9-8-23(17-30(25)33(34,35)36)22(2)39-31-18-27(12-13-38-31)43-26-10-11-28-24(16-26)6-5-7-29(28)32(42)37-3/h5-13,16-18,21H,2,14-15,19-20H2,1,3-4H3,(H,37,42)(H,38,39)
InChIKeyQVPQYNJIDPBCFS-UHFFFAOYSA-N
XLogP6.62
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide (CID 155200253) is 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide is C=C(Nc1cc(Oc2ccc3c(C(=O)NC)cccc3c2)ccn1)c1ccc(CN2CCN(C)CC2C)c(C(F)(F)F)c1.
What is the InChIKey of 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
The InChIKey is QVPQYNJIDPBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O2/c1-21-19-40(4)14-15-41(21)20-25-9-8-23(17-30(25)33(34,35)36)22(2)39-31-18-27(12-13-38-31)43-26-10-11-28-24(16-26)6-5-7-29(28)32(42)37-3/h5-13,16-18,21H,2,14-15,19-20H2,1,3-4H3,(H,37,42)(H,38,39).
What are the key properties of 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide has a molecular weight of 589.66 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenylamino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 155200253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).