5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide

C35H33F3N6O3 — CID 16746136

IUPAC5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H33F3N6O3/c1-3-43-10-12-44(13-11-43)22-25-8-9-29(18-32(25)35(36,37)38)41-33(45)26-15-30(17-31(16-26)47-2)42-34(46)28-14-27(20-40-21-28)24-6-4-23(19-39)5-7-24/h4-9,14-18,20-21H,3,10-13,22H2,1-2H3,(H,41,45)(H,42,46)
InChIKeyFXTAYCDVJNAKHY-UHFFFAOYSA-N
MW642.68 g/mol
LogP6.29
Rot. Bonds9

About 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide

5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide (PubChem CID 16746136) has the molecular formula C35H33F3N6O3 and a molecular weight of 642.68 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide
PubChem CID16746136
Molecular FormulaC35H33F3N6O3
Molecular Weight642.68 g/mol
Exact Mass642.26
IUPAC Name5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H33F3N6O3/c1-3-43-10-12-44(13-11-43)22-25-8-9-29(18-32(25)35(36,37)38)41-33(45)26-15-30(17-31(16-26)47-2)42-34(46)28-14-27(20-40-21-28)24-6-4-23(19-39)5-7-24/h4-9,14-18,20-21H,3,10-13,22H2,1-2H3,(H,41,45)(H,42,46)
InChIKeyFXTAYCDVJNAKHY-UHFFFAOYSA-N
XLogP6.29
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-Methylpiperazin-1-Yl)methyl]-N-(4-Methyl-3-{[1-(Pyridin-3-Ylcarbonyl)piperidin-4-Yl]oxy}phenyl)-3-(Trifluoromethyl)benzamide
CID 121232411
Chmfl-abl/kit-155
CID 132546210
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134136205
N-(3-methoxyphenyl)-5-[4-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 164524467
5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]nicotinamide
CID 16745786
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxidanylidene-ethanoyl]amino]-5-methoxy-benzamide
CID 16745813
CID 24816521
CID 24816521
5-(4-cyanophenyl)-N-(3-methoxy-5-(3-(trifluoromethyl)phenylcarbamoyl)phenyl)nicotinamide 2,2,2-trifluoroacetate
CID 46902904
4-methyl-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127044256
N-[3-[1-(2-fluoropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 134133028
N-[4-methyl-3-[1-(4-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 134135265
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134148414

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide (CID 16746136) is 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide?
The InChIKey is FXTAYCDVJNAKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-3-43-10-12-44(13-11-43)22-25-8-9-29(18-32(25)35(36,37)38)41-33(45)26-15-30(17-31(16-26)47-2)42-34(46)28-14-27(20-40-21-28)24-6-4-23(19-39)5-7-24/h4-9,14-18,20-21H,3,10-13,22H2,1-2H3,(H,41,45)(H,42,46).
What are the key properties of 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide?
5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide has a molecular weight of 642.68 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 16746136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).