5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C26H27ClF3N5O3 — CID 44527538

IUPAC5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26ClN5O.C2HF3O2/c1-18-4-2-3-5-19(18)6-11-27-24(31)20-16-22(25)23(28-17-20)30-14-12-29(13-15-30)21-7-9-26-10-8-21;3-2(4,5)1(6)7/h2-5,7-10,16-17H,6,11-15H2,1H3,(H,27,31);(H,6,7)
InChIKeyKOJCDDIULZQJJT-UHFFFAOYSA-N
MW549.98 g/mol
LogP4.37
Rot. Bonds6

About 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527538) has the molecular formula C26H27ClF3N5O3 and a molecular weight of 549.98 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527538
Molecular FormulaC26H27ClF3N5O3
Molecular Weight549.98 g/mol
Exact Mass549.18
IUPAC Name5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26ClN5O.C2HF3O2/c1-18-4-2-3-5-19(18)6-11-27-24(31)20-16-22(25)23(28-17-20)30-14-12-29(13-15-30)21-7-9-26-10-8-21;3-2(4,5)1(6)7/h2-5,7-10,16-17H,6,11-15H2,1H3,(H,27,31);(H,6,7)
InChIKeyKOJCDDIULZQJJT-UHFFFAOYSA-N
XLogP4.37
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.98
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Chloro-2-ethyl-9-methyl-13-[(phenylamino)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470669
13-{[(3-Aminophenyl)amino]methyl}-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470675
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470746
[3-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)phenyl]urea
CID 470748
13-[2-(2-Aminopyridin-4-yl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470751
Rac-(5-chloro-6-(6-methylpyridin-3-ylamino)pyridin-3-yl)(2-ethylpiperidin-1-yl)methanone
CID 23725698
(5-Chloro-6-((6-methylpyridin-3-yl)amino)pyridin-3-yl)-((2R)-2-ethylpiperidin-1-yl)methanone
CID 23725699
(S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 11569938
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 44592137
Nvp-cee321
CID 129165016
13-(Benzylamino)-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470668
Pyrazine-Pyridine Biheteroaryl 42
CID 5330370

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527538) is 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KOJCDDIULZQJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O.C2HF3O2/c1-18-4-2-3-5-19(18)6-11-27-24(31)20-16-22(25)23(28-17-20)30-14-12-29(13-15-30)21-7-9-26-10-8-21;3-2(4,5)1(6)7/h2-5,7-10,16-17H,6,11-15H2,1H3,(H,27,31);(H,6,7).
What are the key properties of 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.98 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2-methylphenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).